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CHEMBRIDGE-ZINC00029055

 MMsINC code: MMs00583397
Type: Neutral
Formula: C19H17ClN2O2
SMILES:   Clc1ccc(-n2nc(cc2C)C)cc1C(OCc1ccccc1)=O
InChI:   InChI=1/C19H17ClN2O2/c1-13-10-14(2)22(21-13)16-8-9-18(20)17(11-16)19(23)24-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=91.5419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.81 g/mol  logS: -5.04949  SlogP: 4.76594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802077  Sterimol/B1: 2.03538  Sterimol/B2: 2.57259  Sterimol/B3: 4.91553
  Sterimol/B4: 10.9999  Sterimol/L: 14.4694 
 
 Surface and Volume Properties
  Accessible surface: 619.429  Positive charged surface: 328.555  Negative charged surface: 290.874  Volume: 322.375
  Hydrophobic surface: 566.934  Hydrophilic surface: 52.495
 
 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.