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COMGENEX-ZINC04930019

 MMsINC code: MMs01170928
Type: Neutral
Formula: C21H23ClN4O2
SMILES:   Clc1ccc(-n2nc(cc2C(=O)NCCN(C)C)-c2cc(OC)ccc2)cc1
InChI:   InChI=1/C21H23ClN4O2/c1-25(2)12-11-23-21(27)20-14-19(15-5-4-6-18(13-15)28-3)24-26(20)17-9-7-16(22)8-10-17/h4-10,13-14H,11-12H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=96.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.894 g/mol  logS: -4.91558  SlogP: 3.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260214  Sterimol/B1: 2.31827  Sterimol/B2: 4.04224  Sterimol/B3: 4.54952
  Sterimol/B4: 10.531  Sterimol/L: 19.3249 
 
 Surface and Volume Properties
  Accessible surface: 708.263  Positive charged surface: 461.807  Negative charged surface: 246.456  Volume: 380
  Hydrophobic surface: 644.286  Hydrophilic surface: 63.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01170929
COMGENEX-ZINC04930019