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IBS-ZINC02125478

 MMsINC code: MMs01791308
Type: Neutral
Formula: C15H21N2O+
SMILES:   O=C1N2C(C3CC(C4[N+](C3)(CCC4)C)C2)=CC=C1
InChI:   InChI=1/C15H21N2O/c1-17-7-3-5-14(17)11-8-12(10-17)13-4-2-6-15(18)16(13)9-11/h2,4,6,11-12,14H,3,5,7-10H2,1H3/q+1/t11-,12-,14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=99.0744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -1.5353  SlogP: 1.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295918  Sterimol/B1: 3.19487  Sterimol/B2: 3.43768  Sterimol/B3: 4.76657
  Sterimol/B4: 5.12765  Sterimol/L: 11.7677 
 
 Surface and Volume Properties
  Accessible surface: 428.358  Positive charged surface: 319.5  Negative charged surface: 108.858  Volume: 246.125
  Hydrophobic surface: 361.639  Hydrophilic surface: 66.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.