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CHEMDIV-ZINC02714409

 MMsINC code: MMs00885357
Type: Neutral
Formula: C24H23ClN4
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3N2CC(CCC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C24H23ClN4/c1-17-6-5-13-28(14-17)23-22-21(18-7-3-2-4-8-18)15-29(24(22)27-16-26-23)20-11-9-19(25)10-12-20/h2-4,7-12,15-17H,5-6,13-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.929 g/mol  logS: -7.88783  SlogP: 5.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103175  Sterimol/B1: 2.44999  Sterimol/B2: 4.28888  Sterimol/B3: 6.02813
  Sterimol/B4: 7.7537  Sterimol/L: 17.9966 
 
 Surface and Volume Properties
  Accessible surface: 649.458  Positive charged surface: 389.582  Negative charged surface: 256.524  Volume: 388.625
  Hydrophobic surface: 567  Hydrophilic surface: 82.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.