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CHEMDIV-ZINC06901872

 MMsINC code: MMs01059564
Type: Neutral
Formula: C23H22ClN5O
SMILES:   Clc1ccc(cc1)-c1noc2ncnc(NCCCN3CCCc4c3cccc4)c12
InChI:   InChI=1/C23H22ClN5O/c24-18-10-8-17(9-11-18)21-20-22(26-15-27-23(20)30-28-21)25-12-4-14-29-13-3-6-16-5-1-2-7-19(16)29/h1-2,5,7-11,15H,3-4,6,12-14H2,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=131.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.916 g/mol  logS: -7.09162  SlogP: 5.19297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397418  Sterimol/B1: 2.92505  Sterimol/B2: 3.8919  Sterimol/B3: 5.24717
  Sterimol/B4: 8.57289  Sterimol/L: 17.3862 
 
 Surface and Volume Properties
  Accessible surface: 679.877  Positive charged surface: 404.984  Negative charged surface: 270.248  Volume: 389.25
  Hydrophobic surface: 550.235  Hydrophilic surface: 129.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.