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NCID-ZINC05840041
MMsINC code: MMs02505417
Type:
Neutral
Formula:
C
3
1
H
4
4
N
4
O
5
SMILES:
O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)N(CC)c1ccccc1)Cc1ccccc1)C(CC)
C)CC(C)C)C
InChI:
InChI=1/C31H44N4O5/c1-7-22(5)27(29(37)32-26(19-21(3)4)30(38)40-6)34-28(36)25(20-23-15-11-9-12-16-23)33-31(39)35(8-2)24-17-13-10-14-18-24/h9-18,21-22,25-27H,7-8,19-20H2,1-6H3,(H,32,37)(H,33,39)(H,34,36)/t22-,25+,26+,27+/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=162.952 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 552.716 g/mol
logS: -7.03748
SlogP: 4.06857
Reactive groups: 0
Topological Properties
Globularity: 0.130387
Sterimol/B1: 2.60404
Sterimol/B2: 3.00296
Sterimol/B3: 7.5435
Sterimol/B4: 9.01541
Sterimol/L: 21.3282
Surface and Volume Properties
Accessible surface: 896.706
Positive charged surface: 607.614
Negative charged surface: 289.091
Volume: 558.875
Hydrophobic surface: 737.083
Hydrophilic surface: 159.623
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.