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ASINEX-ZINC04861749

 MMsINC code: MMs00388381
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1ccccc1NC(=O)CN1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H23ClN4O/c1-14-6-7-18-19(12-14)25-21(24-18)15-8-10-26(11-9-15)13-20(27)23-17-5-3-2-4-16(17)22/h2-7,12,15H,8-11,13H2,1H3,(H,23,27)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -5.2009  SlogP: 4.34282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234878  Sterimol/B1: 3.07502  Sterimol/B2: 3.56243  Sterimol/B3: 4.40146
  Sterimol/B4: 5.21913  Sterimol/L: 21.0924 
 
 Surface and Volume Properties
  Accessible surface: 671.015  Positive charged surface: 410.005  Negative charged surface: 261.011  Volume: 360.875
  Hydrophobic surface: 602.235  Hydrophilic surface: 68.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00388382
ASINEX-ZINC04861749