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COMGENEX-ZINC00734781

 MMsINC code: MMs01125577
Type: Neutral
Formula: C19H19Cl2N3O2
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCCC(C)C)-c2occc2)ccc1Cl
InChI:   InChI=1/C19H19Cl2N3O2/c1-12(2)7-8-22-19(25)17-11-16(18-4-3-9-26-18)23-24(17)13-5-6-14(20)15(21)10-13/h3-6,9-12H,7-8H2,1-2H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=61.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.286 g/mol  logS: -6.82847  SlogP: 5.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360907  Sterimol/B1: 3.60255  Sterimol/B2: 3.68534  Sterimol/B3: 5.57261
  Sterimol/B4: 10.3796  Sterimol/L: 16.5025 
 
 Surface and Volume Properties
  Accessible surface: 663.549  Positive charged surface: 325.458  Negative charged surface: 338.091  Volume: 354.375
  Hydrophobic surface: 565.584  Hydrophilic surface: 97.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.