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PUBCHEM-ZINC01545077

 MMsINC code: MMs02814143
Type: Ionized
Formula: C12H14N+
SMILES:   [NH2+](CC#C)C1CCc2c1cccc2
InChI:   InChI=1/C12H13N/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h1,3-6,12-13H,7-9H2/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.251 g/mol  logS: -2.40528  SlogP: 0.965978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168973  Sterimol/B1: 2.09233  Sterimol/B2: 3.74277  Sterimol/B3: 4.68551
  Sterimol/B4: 5.08668  Sterimol/L: 12.3732 
 
 Surface and Volume Properties
  Accessible surface: 402.25  Positive charged surface: 239.883  Negative charged surface: 162.366  Volume: 196
  Hydrophobic surface: 358.007  Hydrophilic surface: 44.243
 
 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:


MMs02814142
PUBCHEM-ZINC01545077