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CHEMDIV-ZINC04057458

 MMsINC code: MMs00924496
Type: Neutral
Formula: C27H29N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(C(=O)CCC1C(=O)NCc1ncccc1)c1ccc(OC)cc1
InChI:   InChI=1/C27H29N3O5/c1-33-21-10-8-20(9-11-21)30-25(31)14-12-22(27(32)29-17-19-6-4-5-15-28-19)26(30)18-7-13-23(34-2)24(16-18)35-3/h4-11,13,15-16,22,26H,12,14,17H2,1-3H3,(H,29,32)/t22-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.545 g/mol  logS: -4.22428  SlogP: 4.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125365  Sterimol/B1: 4.08536  Sterimol/B2: 5.13417  Sterimol/B3: 5.20077
  Sterimol/B4: 7.63377  Sterimol/L: 20.48 
 
 Surface and Volume Properties
  Accessible surface: 773.094  Positive charged surface: 587.511  Negative charged surface: 185.583  Volume: 454
  Hydrophobic surface: 676.136  Hydrophilic surface: 96.958
 
 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.