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CHEMDIV-ZINC06753106

 MMsINC code: MMs01016276
Type: Neutral
Formula: C19H22N2O2
SMILES:   O(Cc1nc2c(n1CCCC)cccc2)c1cc(OC)ccc1
InChI:   InChI=1/C19H22N2O2/c1-3-4-12-21-18-11-6-5-10-17(18)20-19(21)14-23-16-9-7-8-15(13-16)22-2/h5-11,13H,3-4,12,14H2,1-2H3

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Potential Energy
Epot(MMFF94)=64.9229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -4.44327  SlogP: 4.9568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884532  Sterimol/B1: 2.46169  Sterimol/B2: 3.20143  Sterimol/B3: 4.52597
  Sterimol/B4: 9.4026  Sterimol/L: 16.9307 
 
 Surface and Volume Properties
  Accessible surface: 596.867  Positive charged surface: 402.665  Negative charged surface: 194.203  Volume: 319.375
  Hydrophobic surface: 528.161  Hydrophilic surface: 68.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.