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LOPAC-ZINC03995466

 MMsINC code: MMs02126133
Type: Neutral
Formula: C14H16N2O2
SMILES:   O1c2c(OCC1Cc1nccn1CC)cccc2
InChI:   InChI=1/C14H16N2O2/c1-2-16-8-7-15-14(16)9-11-10-17-12-5-3-4-6-13(12)18-11/h3-8,11H,2,9-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=49.1212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.12111  SlogP: 2.55187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760158  Sterimol/B1: 3.05294  Sterimol/B2: 3.19851  Sterimol/B3: 4.01408
  Sterimol/B4: 6.47272  Sterimol/L: 14.1548 
 
 Surface and Volume Properties
  Accessible surface: 472.009  Positive charged surface: 336.706  Negative charged surface: 135.302  Volume: 243.75
  Hydrophobic surface: 408.934  Hydrophilic surface: 63.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.