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COMGENEX-ZINC06771663

 MMsINC code: MMs01204654
Type: Neutral
Formula: C19H25ClN4O
SMILES:   Clc1ccc(-n2nc(CCC)c(C(=O)N3CCN(CC3)C)c2C)cc1
InChI:   InChI=1/C19H25ClN4O/c1-4-5-17-18(19(25)23-12-10-22(3)11-13-23)14(2)24(21-17)16-8-6-15(20)7-9-16/h6-9H,4-5,10-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.889 g/mol  logS: -3.70372  SlogP: 3.17419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147858  Sterimol/B1: 2.32004  Sterimol/B2: 3.49481  Sterimol/B3: 5.06215
  Sterimol/B4: 9.88807  Sterimol/L: 16.4918 
 
 Surface and Volume Properties
  Accessible surface: 616.761  Positive charged surface: 402.53  Negative charged surface: 214.231  Volume: 353.75
  Hydrophobic surface: 551.236  Hydrophilic surface: 65.525
 
 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


MMs01204655
COMGENEX-ZINC06771663