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CHEMDIV-ZINC06781711

 MMsINC code: MMs01021962
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1cc(N2CCN(CC2)C(=O)Cc2noc3c2cccc3)ccc1
InChI:   InChI=1/C19H18ClN3O2/c20-14-4-3-5-15(12-14)22-8-10-23(11-9-22)19(24)13-17-16-6-1-2-7-18(16)25-21-17/h1-7,12H,8-11,13H2

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Potential Energy
Epot(MMFF94)=136.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -4.73732  SlogP: 3.37247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528678  Sterimol/B1: 2.76135  Sterimol/B2: 3.03813  Sterimol/B3: 5.28391
  Sterimol/B4: 5.53857  Sterimol/L: 18.9664 
 
 Surface and Volume Properties
  Accessible surface: 596.208  Positive charged surface: 324.739  Negative charged surface: 267.859  Volume: 325.5
  Hydrophobic surface: 533.596  Hydrophilic surface: 62.612
 
 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.