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CHEMDIV-ZINC04732953
MMsINC code: MMs00945598
Type:
Neutral
Formula:
C
2
7
H
2
9
N
3
O
5
SMILES:
O(C)c1cc(ccc1OC)C1N(C(=O)CCC1C(=O)NCc1cccnc1)c1ccc(OC)cc1
InChI:
InChI=1/C27H29N3O5/c1-33-21-9-7-20(8-10-21)30-25(31)13-11-22(27(32)29-17-18-5-4-14-28-16-18)26(30)19-6-12-23(34-2)24(15-19)35-3/h4-10,12,14-16,22,26H,11,13,17H2,1-3H3,(H,29,32)/t22-,26-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=211.954 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 475.545 g/mol
logS: -4.07136
SlogP: 4.27
Reactive groups: 0
Topological Properties
Globularity: 0.0740293
Sterimol/B1: 3.44862
Sterimol/B2: 4.48783
Sterimol/B3: 5.54216
Sterimol/B4: 7.95345
Sterimol/L: 19.8973
Surface and Volume Properties
Accessible surface: 707.274
Positive charged surface: 525.624
Negative charged surface: 181.65
Volume: 448.875
Hydrophobic surface: 613.877
Hydrophilic surface: 93.397
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.