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CHEMBRIDGE-ZINC00291690

 MMsINC code: MMs00602330
Type: Neutral
Formula: C21H20N2O2
SMILES:   O1CCN(CC1)c1ccc(\N=C\c2c3c(ccc2O)cccc3)cc1
InChI:   InChI=1/C21H20N2O2/c24-21-10-5-16-3-1-2-4-19(16)20(21)15-22-17-6-8-18(9-7-17)23-11-13-25-14-12-23/h1-10,15,24H,11-14H2/b22-15+

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Potential Energy
Epot(MMFF94)=164.766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.403 g/mol  logS: -5.04444  SlogP: 4.1326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195086  Sterimol/B1: 2.75397  Sterimol/B2: 2.90151  Sterimol/B3: 3.23186
  Sterimol/B4: 7.08064  Sterimol/L: 18.0677 
 
 Surface and Volume Properties
  Accessible surface: 595.95  Positive charged surface: 391.946  Negative charged surface: 192.932  Volume: 328.375
  Hydrophobic surface: 522.548  Hydrophilic surface: 73.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.