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PUBCHEM-ZINC06427813

 MMsINC code: MMs03726679
Type: Neutral
Formula: C25H22ClN3O3
SMILES:   Clc1cc2c(nc(cc2C(=O)NC(C)c2cc(OC)c(OC)cc2)-c2ncccc2)cc1
InChI:   InChI=1/C25H22ClN3O3/c1-15(16-7-10-23(31-2)24(12-16)32-3)28-25(30)19-14-22(21-6-4-5-11-27-21)29-20-9-8-17(26)13-18(19)20/h4-15H,1-3H3,(H,28,30)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.922 g/mol  logS: -6.15555  SlogP: 5.5539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564267  Sterimol/B1: 2.02562  Sterimol/B2: 5.87885  Sterimol/B3: 6.06554
  Sterimol/B4: 9.31039  Sterimol/L: 16.5002 
 
 Surface and Volume Properties
  Accessible surface: 757.697  Positive charged surface: 466.795  Negative charged surface: 284.414  Volume: 419.625
  Hydrophobic surface: 659.117  Hydrophilic surface: 98.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.