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AURORAFEINCHEMIE-ZINC06780116

 MMsINC code: MMs00481772
Type: Neutral
Formula: C13H20N+
SMILES:   [NH3+]C1CCCC1Cc1cc(ccc1)C
InChI:   InChI=1/C13H19N/c1-10-4-2-5-11(8-10)9-12-6-3-7-13(12)14/h2,4-5,8,12-13H,3,6-7,9,14H2,1H3/p+1/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.39128  SlogP: 1.94809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148877  Sterimol/B1: 2.34514  Sterimol/B2: 3.87203  Sterimol/B3: 3.92649
  Sterimol/B4: 6.00877  Sterimol/L: 12.7389 
 
 Surface and Volume Properties
  Accessible surface: 433.676  Positive charged surface: 320.174  Negative charged surface: 113.502  Volume: 220.25
  Hydrophobic surface: 377.876  Hydrophilic surface: 55.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00481773
AURORAFEINCHEMIE-ZINC06780116