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ASINEX-ZINC01327352

 MMsINC code: MMs00235802
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C22H25ClN4O/c1-14(2)15-3-6-18(7-4-15)24-22(28)27-11-9-16(10-12-27)21-25-19-8-5-17(23)13-20(19)26-21/h3-8,13-14,16H,9-12H2,1-2H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -6.06868  SlogP: 5.7512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468086  Sterimol/B1: 3.34057  Sterimol/B2: 4.29679  Sterimol/B3: 4.65033
  Sterimol/B4: 4.90435  Sterimol/L: 22.7056 
 
 Surface and Volume Properties
  Accessible surface: 689.391  Positive charged surface: 421.79  Negative charged surface: 267.601  Volume: 381.75
  Hydrophobic surface: 577.003  Hydrophilic surface: 112.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.