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APOLLO-ZINC02380555

 MMsINC code: MMs00051609
Type: Neutral
Formula: C13H20N+
SMILES:   [NH+]1(CC(CCC1)C)Cc1ccccc1
InChI:   InChI=1/C13H19N/c1-12-6-5-9-14(10-12)11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.31 g/mol  logS: -2.18786  SlogP: 1.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123646  Sterimol/B1: 2.57854  Sterimol/B2: 3.49859  Sterimol/B3: 3.54428
  Sterimol/B4: 5.27049  Sterimol/L: 13.5439 
 
 Surface and Volume Properties
  Accessible surface: 433.284  Positive charged surface: 321.038  Negative charged surface: 112.246  Volume: 220.625
  Hydrophobic surface: 395.395  Hydrophilic surface: 37.889
 
 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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Ions/Tautomers related molecules


MMs00051610
APOLLO-ZINC02380555