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COMGENEX-ZINC06870164

 MMsINC code: MMs01218273
Type: Neutral
Formula: C19H21ClN2O3
SMILES:   Clc1oc(cc1)C1=NOC(C1)CN(Cc1ccccc1)C(=O)C(C)C
InChI:   InChI=1/C19H21ClN2O3/c1-13(2)19(23)22(11-14-6-4-3-5-7-14)12-15-10-16(21-25-15)17-8-9-18(20)24-17/h3-9,13,15H,10-12H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=75.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.841 g/mol  logS: -4.9906  SlogP: 4.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101493  Sterimol/B1: 2.61069  Sterimol/B2: 3.41756  Sterimol/B3: 4.83737
  Sterimol/B4: 9.35992  Sterimol/L: 15.9607 
 
 Surface and Volume Properties
  Accessible surface: 615.545  Positive charged surface: 332.157  Negative charged surface: 283.388  Volume: 338.375
  Hydrophobic surface: 500.797  Hydrophilic surface: 114.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.