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AURORAFEINCHEMIE-ZINC02534011

 MMsINC code: MMs00453829
Type: Neutral
Formula: C12H19N2+
SMILES:   [NH2+]1CCCC1c1ccc(N(C)C)cc1
InChI:   InChI=1/C12H18N2/c1-14(2)11-7-5-10(6-8-11)12-4-3-9-13-12/h5-8,12-13H,3-4,9H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.58078  SlogP: 1.2464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666496  Sterimol/B1: 3.10579  Sterimol/B2: 3.31025  Sterimol/B3: 3.41069
  Sterimol/B4: 4.55959  Sterimol/L: 13.35 
 
 Surface and Volume Properties
  Accessible surface: 430.944  Positive charged surface: 360.781  Negative charged surface: 70.1632  Volume: 216.75
  Hydrophobic surface: 384.885  Hydrophilic surface: 46.059
 
 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


MMs00453830
AURORAFEINCHEMIE-ZINC02534011