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ASINEX-ZINC04861743

 MMsINC code: MMs00388369
Type: Neutral
Formula: C21H23ClN4O2
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C21H23ClN4O2/c1-28-17-4-2-3-16(12-17)23-20(27)13-26-9-7-14(8-10-26)21-24-18-6-5-15(22)11-19(18)25-21/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.894 g/mol  logS: -4.77736  SlogP: 4.043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280601  Sterimol/B1: 2.1783  Sterimol/B2: 3.39326  Sterimol/B3: 4.1328
  Sterimol/B4: 5.95485  Sterimol/L: 23.2821 
 
 Surface and Volume Properties
  Accessible surface: 681.852  Positive charged surface: 444.563  Negative charged surface: 237.289  Volume: 372
  Hydrophobic surface: 596.23  Hydrophilic surface: 85.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00388370
ASINEX-ZINC04861743