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PUBCHEM-ZINC05966196

 MMsINC code: MMs03466015
Type: Ionized
Formula: C16H19N2O+
SMILES:   O=C1CC2C3C4=C(C=CC3[NH2+]C2C=C1)C=CN(C4)C
InChI:   InChI=1/C16H18N2O/c1-18-7-6-10-2-4-15-16(13(10)9-18)12-8-11(19)3-5-14(12)17-15/h2-7,12,14-17H,8-9H2,1H3/p+1/t12-,14+,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=33.5535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.341 g/mol  logS: -1.68163  SlogP: 0.3875  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108985  Sterimol/B1: 3.03248  Sterimol/B2: 3.74623  Sterimol/B3: 4.05255
  Sterimol/B4: 6.89163  Sterimol/L: 12.3671 
 
 Surface and Volume Properties
  Accessible surface: 462.895  Positive charged surface: 330.34  Negative charged surface: 128.058  Volume: 258.625
  Hydrophobic surface: 361.98  Hydrophilic surface: 100.915
 
 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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Parent related molecule:


MMs03466014
PUBCHEM-ZINC05966196