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PUBCHEM-ZINC05826889

 MMsINC code: MMs03403438
Type: Ionized
Formula: C13H20N+
SMILES:   [NH2+](CC#C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H19N/c1-2-3-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h1,10-12,14H,3-9H2/p+1/t10-,11+,12-,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -3.07822  SlogP: 1.15181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.248211  Sterimol/B1: 3.60188  Sterimol/B2: 3.65335  Sterimol/B3: 3.6536
  Sterimol/B4: 4.28429  Sterimol/L: 12.5916 
 
 Surface and Volume Properties
  Accessible surface: 407.037  Positive charged surface: 295.208  Negative charged surface: 111.829  Volume: 213.625
  Hydrophobic surface: 363.644  Hydrophilic surface: 43.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03403437
PUBCHEM-ZINC05826889