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CHEMBRIDGE-ZINC00449011

 MMsINC code: MMs00618095
Type: Neutral
Formula: C18H17ClN2O2
SMILES:   Clc1ccc(cc1)C1(O)N(N=C(C1)C)C(=O)Cc1ccccc1
InChI:   InChI=1/C18H17ClN2O2/c1-13-12-18(23,15-7-9-16(19)10-8-15)21(20-13)17(22)11-14-5-3-2-4-6-14/h2-10,23H,11-12H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=79.8122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.799 g/mol  logS: -4.41826  SlogP: 3.64747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156847  Sterimol/B1: 2.10282  Sterimol/B2: 2.80327  Sterimol/B3: 5.09959
  Sterimol/B4: 10.7412  Sterimol/L: 13.2526 
 
 Surface and Volume Properties
  Accessible surface: 573.856  Positive charged surface: 308.639  Negative charged surface: 265.217  Volume: 307.375
  Hydrophobic surface: 514.909  Hydrophilic surface: 58.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.