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CHEMDIV-ZINC06781740

 MMsINC code: MMs01021982
Type: Neutral
Formula: C20H20ClN3O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)Cc2noc3c2cc(cc3)C)ccc1
InChI:   InChI=1/C20H20ClN3O2/c1-14-5-6-19-17(11-14)18(22-26-19)13-20(25)24-9-7-23(8-10-24)16-4-2-3-15(21)12-16/h2-6,11-12H,7-10,13H2,1H3

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Potential Energy
Epot(MMFF94)=139.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.852 g/mol  logS: -5.21124  SlogP: 3.68089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578303  Sterimol/B1: 2.31703  Sterimol/B2: 2.77929  Sterimol/B3: 4.37731
  Sterimol/B4: 6.43634  Sterimol/L: 19.0245 
 
 Surface and Volume Properties
  Accessible surface: 626.945  Positive charged surface: 349.45  Negative charged surface: 273.556  Volume: 346
  Hydrophobic surface: 563.162  Hydrophilic surface: 63.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.