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PUBCHEM-ZINC05967097

 MMsINC code: MMs03466898
Type: Neutral
Formula: C15H20N2O
SMILES:   O=C1N2C(C3CC(C2)C(N(C3)C)CC=C)=CC=C1
InChI:   InChI=1/C15H20N2O/c1-3-5-13-12-8-11(9-16(13)2)14-6-4-7-15(18)17(14)10-12/h3-4,6-7,11-13H,1,5,8-10H2,2H3/t11-,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=72.0791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.338 g/mol  logS: -1.8049  SlogP: 1.7949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282855  Sterimol/B1: 2.14747  Sterimol/B2: 2.35765  Sterimol/B3: 6.13929
  Sterimol/B4: 6.67158  Sterimol/L: 13.2161 
 
 Surface and Volume Properties
  Accessible surface: 451.676  Positive charged surface: 311.602  Negative charged surface: 140.074  Volume: 252.375
  Hydrophobic surface: 366.194  Hydrophilic surface: 85.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03466899
PUBCHEM-ZINC05967097