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AURORAFEINCHEMIE-ZINC03866651

 MMsINC code: MMs00457484
Type: Neutral
Formula: C13H19N2+
SMILES:   [NH+]=1CCCCCC=1Nc1ccc(cc1)C
InChI:   InChI=1/C13H18N2/c1-11-6-8-12(9-7-11)15-13-5-3-2-4-10-14-13/h6-9H,2-5,10H2,1H3,(H,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.309 g/mol  logS: -2.76734  SlogP: 1.46002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637225  Sterimol/B1: 2.99607  Sterimol/B2: 3.59306  Sterimol/B3: 3.68786
  Sterimol/B4: 4.54486  Sterimol/L: 13.8401 
 
 Surface and Volume Properties
  Accessible surface: 444.712  Positive charged surface: 328.879  Negative charged surface: 115.833  Volume: 225.375
  Hydrophobic surface: 403.991  Hydrophilic surface: 40.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs00457485
AURORAFEINCHEMIE-ZINC03866651