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COMGENEX-ZINC06775009

 MMsINC code: MMs01207126
Type: Neutral
Formula: C21H23ClN4O
SMILES:   Clc1cc2nc(nc(NCCN3CCOCC3)c2cc1)-c1ccc(cc1)C
InChI:   InChI=1/C21H23ClN4O/c1-15-2-4-16(5-3-15)20-24-19-14-17(22)6-7-18(19)21(25-20)23-8-9-26-10-12-27-13-11-26/h2-7,14H,8-13H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.895 g/mol  logS: -6.32538  SlogP: 4.00272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276983  Sterimol/B1: 2.18233  Sterimol/B2: 2.87222  Sterimol/B3: 3.41777
  Sterimol/B4: 13.3407  Sterimol/L: 16.3153 
 
 Surface and Volume Properties
  Accessible surface: 668.658  Positive charged surface: 421.127  Negative charged surface: 236.91  Volume: 368.375
  Hydrophobic surface: 610.682  Hydrophilic surface: 57.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01207127
COMGENEX-ZINC06775009