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CHEMDIV-ZINC01447605

 MMsINC code: MMs00865905
Type: Tautomer
Formula: C24H24ClN5
SMILES:   Clc1ccc(-n2cc(c3c2ncnc3N2CCN(CC2)CC)-c2ccccc2)cc1
InChI:   InChI=1/C24H24ClN5/c1-2-28-12-14-29(15-13-28)23-22-21(18-6-4-3-5-7-18)16-30(24(22)27-17-26-23)20-10-8-19(25)9-11-20/h3-11,16-17H,2,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.944 g/mol  logS: -7.30585  SlogP: 4.8828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728512  Sterimol/B1: 2.41819  Sterimol/B2: 4.58255  Sterimol/B3: 4.76075
  Sterimol/B4: 7.28628  Sterimol/L: 19.988 
 
 Surface and Volume Properties
  Accessible surface: 667.711  Positive charged surface: 424.429  Negative charged surface: 240.287  Volume: 403.5
  Hydrophobic surface: 580.878  Hydrophilic surface: 86.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00865904
CHEMDIV-ZINC01447605