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PUBCHEM-ZINC03872717
MMsINC code: MMs03081424
Type:
Neutral
Formula:
C
2
7
H
3
3
N
3
O
4
SMILES:
OC(=O)CC(CC(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C)c1cccc
c1
InChI:
InChI=1/C27H33N3O4/c1-17(2)13-20(15-25(31)32)26(33)30-24(14-21-16-28-23-12-8-7-11-22(21)23)27(34)29-18(3)19-9-5-4-6-10-19/h4-12,16-18,20,24,28H,13-15H2,1-3H3,(H,29,34)(H,30,33)(H,31,32)/t18-,20+,24+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=93.5518 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 463.578 g/mol
logS: -5.65717
SlogP: 4.30507
Reactive groups: 0
Topological Properties
Globularity: 0.127729
Sterimol/B1: 2.17508
Sterimol/B2: 4.13645
Sterimol/B3: 5.32169
Sterimol/B4: 11.5508
Sterimol/L: 18.4032
Surface and Volume Properties
Accessible surface: 751
Positive charged surface: 450.359
Negative charged surface: 298.071
Volume: 456.25
Hydrophobic surface: 535.507
Hydrophilic surface: 215.493
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs03081425
PUBCHEM-ZINC03872717