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COMGENEX-ZINC06873187

 MMsINC code: MMs01219941
Type: Neutral
Formula: C22H31ClN4O
SMILES:   Clc1ccccc1-n1nc(CCC)c(C(=O)N2CCN(CC2)CC)c1CCC
InChI:   InChI=1/C22H31ClN4O/c1-4-9-18-21(22(28)26-15-13-25(6-3)14-16-26)20(10-5-2)27(24-18)19-12-8-7-11-17(19)23/h7-8,11-12H,4-6,9-10,13-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.97 g/mol  logS: -4.74792  SlogP: 4.20834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228383  Sterimol/B1: 2.26257  Sterimol/B2: 3.96523  Sterimol/B3: 4.94211
  Sterimol/B4: 10.5103  Sterimol/L: 15.3265 
 
 Surface and Volume Properties
  Accessible surface: 683.353  Positive charged surface: 457.059  Negative charged surface: 226.294  Volume: 408.25
  Hydrophobic surface: 584.694  Hydrophilic surface: 98.659
 
 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: 1
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Ions/Tautomers related molecules


MMs01219942
COMGENEX-ZINC06873187