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PUBCHEM-ZINC05159121

 MMsINC code: MMs03215066
Type: Ionized
Formula: C15H19N2+
SMILES:   [NH2+]1CCc2c3c(cccc3[nH]c2)C1C=C(C)C
InChI:   InChI=1/C15H18N2/c1-10(2)8-14-12-4-3-5-13-15(12)11(9-17-13)6-7-16-14/h3-5,8-9,14,16-17H,6-7H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.331 g/mol  logS: -2.73179  SlogP: 2.39017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175458  Sterimol/B1: 2.75851  Sterimol/B2: 4.67517  Sterimol/B3: 4.8552
  Sterimol/B4: 5.404  Sterimol/L: 12.1072 
 
 Surface and Volume Properties
  Accessible surface: 461.005  Positive charged surface: 323.329  Negative charged surface: 134.686  Volume: 246.25
  Hydrophobic surface: 373.433  Hydrophilic surface: 87.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03215065
PUBCHEM-ZINC05159121