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COMGENEX-ZINC06874259

 MMsINC code: MMs01220875
Type: Neutral
Formula: C20H29ClN4O
SMILES:   Clc1ccc(-n2nc(CCC)c(C(=O)NCCN(C)C)c2CCC)cc1
InChI:   InChI=1/C20H29ClN4O/c1-5-7-17-19(20(26)22-13-14-24(3)4)18(8-6-2)25(23-17)16-11-9-15(21)10-12-16/h9-12H,5-8,13-14H2,1-4H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.932 g/mol  logS: -4.37786  SlogP: 3.72204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825995  Sterimol/B1: 2.30789  Sterimol/B2: 3.34474  Sterimol/B3: 4.56977
  Sterimol/B4: 10.6258  Sterimol/L: 18.8109 
 
 Surface and Volume Properties
  Accessible surface: 690.077  Positive charged surface: 464.327  Negative charged surface: 225.749  Volume: 384.625
  Hydrophobic surface: 597.126  Hydrophilic surface: 92.951
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01220876
COMGENEX-ZINC06874259