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IBS-ZINC02131446

 MMsINC code: MMs01793016
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   Clc1ccc(cc1)C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(C2=O)C1CC1)C
InChI:   InChI=1/C24H22ClN3O2/c1-24-22-21(17-4-2-3-5-19(17)26-22)18(14-6-8-15(25)9-7-14)12-28(24)20(29)13-27(23(24)30)16-10-11-16/h2-9,16,18,26H,10-13H2,1H3/t18-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -5.52347  SlogP: 4.3267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286458  Sterimol/B1: 2.35157  Sterimol/B2: 3.2875  Sterimol/B3: 7.02793
  Sterimol/B4: 9.58395  Sterimol/L: 14.9077 
 
 Surface and Volume Properties
  Accessible surface: 612.398  Positive charged surface: 322.787  Negative charged surface: 285.307  Volume: 388.625
  Hydrophobic surface: 494.746  Hydrophilic surface: 117.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.