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CHEMDIV-ZINC02714652

 MMsINC code: MMs00885380
Type: Neutral
Formula: C23H21ClN4
SMILES:   Clc1cc(-n2cc(c3c2ncnc3NC2CCCC2)-c2ccccc2)ccc1
InChI:   InChI=1/C23H21ClN4/c24-17-9-6-12-19(13-17)28-14-20(16-7-2-1-3-8-16)21-22(25-15-26-23(21)28)27-18-10-4-5-11-18/h1-3,6-9,12-15,18H,4-5,10-11H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.902 g/mol  logS: -7.75688  SlogP: 6.0954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721328  Sterimol/B1: 2.2288  Sterimol/B2: 3.66748  Sterimol/B3: 3.78616
  Sterimol/B4: 9.57801  Sterimol/L: 16.9017 
 
 Surface and Volume Properties
  Accessible surface: 644.574  Positive charged surface: 378.416  Negative charged surface: 261.537  Volume: 375.5
  Hydrophobic surface: 587.071  Hydrophilic surface: 57.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.