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PUBCHEM-ZINC06427808

 MMsINC code: MMs03726678
Type: Neutral
Formula: C25H22ClN3O3
SMILES:   Clc1cc2c(nc(cc2C(=O)NC(C)c2cc(OC)c(OC)cc2)-c2ccncc2)cc1
InChI:   InChI=1/C25H22ClN3O3/c1-15(17-4-7-23(31-2)24(12-17)32-3)28-25(30)20-14-22(16-8-10-27-11-9-16)29-21-6-5-18(26)13-19(20)21/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)=128.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.922 g/mol  logS: -6.18675  SlogP: 5.5539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574276  Sterimol/B1: 2.02191  Sterimol/B2: 5.86549  Sterimol/B3: 5.8738
  Sterimol/B4: 8.81842  Sterimol/L: 16.4657 
 
 Surface and Volume Properties
  Accessible surface: 734.573  Positive charged surface: 460.891  Negative charged surface: 263.324  Volume: 415.625
  Hydrophobic surface: 637.913  Hydrophilic surface: 96.66
 
 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.