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COMGENEX-ZINC06723861

 MMsINC code: MMs01194605
Type: Neutral
Formula: C20H20ClN3O2
SMILES:   Clc1ccc(cc1)C(=O)N(Cc1nccn1Cc1ccc(OC)cc1)C
InChI:   InChI=1/C20H20ClN3O2/c1-23(20(25)16-5-7-17(21)8-6-16)14-19-22-11-12-24(19)13-15-3-9-18(26-2)10-4-15/h3-12H,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.852 g/mol  logS: -4.07554  SlogP: 4.3984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155163  Sterimol/B1: 2.18734  Sterimol/B2: 5.07122  Sterimol/B3: 6.26204
  Sterimol/B4: 6.68388  Sterimol/L: 17.5773 
 
 Surface and Volume Properties
  Accessible surface: 613.39  Positive charged surface: 386.406  Negative charged surface: 226.984  Volume: 348
  Hydrophobic surface: 545.225  Hydrophilic surface: 68.165
 
 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: no related molecules available.