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COMGENEX-ZINC06773520

 MMsINC code: MMs01205441
Type: Neutral
Formula: C20H27ClN4O
SMILES:   Clc1ccccc1-n1nc(CCC)c(C(=O)N2CCN(CC2)CC)c1C
InChI:   InChI=1/C20H27ClN4O/c1-4-8-17-19(20(26)24-13-11-23(5-2)12-14-24)15(3)25(22-17)18-10-7-6-9-16(18)21/h6-7,9-10H,4-5,8,11-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.916 g/mol  logS: -4.03093  SlogP: 3.56429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184697  Sterimol/B1: 2.23757  Sterimol/B2: 3.74966  Sterimol/B3: 5.55165
  Sterimol/B4: 9.54625  Sterimol/L: 15.3311 
 
 Surface and Volume Properties
  Accessible surface: 631.831  Positive charged surface: 409.977  Negative charged surface: 221.854  Volume: 373.75
  Hydrophobic surface: 549.325  Hydrophilic surface: 82.506
 
 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


MMs01205442
COMGENEX-ZINC06773520