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PUBCHEM-ZINC06031918

 MMsINC code: MMs03504579
Type: Ionized
Formula: C10H14N+
SMILES:   [NH2+]1CCc2c(cccc2)C1C
InChI:   InChI=1/C10H13N/c1-8-10-5-3-2-4-9(10)6-7-11-8/h2-5,8,11H,6-7H2,1H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.229 g/mol  logS: -1.61207  SlogP: 0.96257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106218  Sterimol/B1: 2.38889  Sterimol/B2: 2.55484  Sterimol/B3: 3.44005
  Sterimol/B4: 6.43425  Sterimol/L: 9.91657 
 
 Surface and Volume Properties
  Accessible surface: 346.918  Positive charged surface: 252.214  Negative charged surface: 94.7044  Volume: 167
  Hydrophobic surface: 288.698  Hydrophilic surface: 58.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03504578
PUBCHEM-ZINC06031918