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PUBCHEM-ZINC01531953

 MMsINC code: MMs02813464
Type: Ionized
Formula: C15H21N2O+
SMILES:   O=C1N2C(C3CC(C2)C[NH+](C3)CCC=C)=CC=C1
InChI:   InChI=1/C15H20N2O/c1-2-3-7-16-9-12-8-13(11-16)14-5-4-6-15(18)17(14)10-12/h2,4-6,12-13H,1,3,7-11H2/p+1/t12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -1.78051  SlogP: 0.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235105  Sterimol/B1: 3.99003  Sterimol/B2: 4.15721  Sterimol/B3: 4.41836
  Sterimol/B4: 5.7382  Sterimol/L: 12.7183 
 
 Surface and Volume Properties
  Accessible surface: 478.426  Positive charged surface: 337.21  Negative charged surface: 141.216  Volume: 259.625
  Hydrophobic surface: 374.165  Hydrophilic surface: 104.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02813463
PUBCHEM-ZINC01531953