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AURORAFEINCHEMIE-ZINC03734841

 MMsINC code: MMs00456555
Type: Neutral
Formula: C14H23N2+
SMILES:   [NH2+]1CCCCCC1c1ccc(N(C)C)cc1
InChI:   InChI=1/C14H22N2/c1-16(2)13-9-7-12(8-10-13)14-6-4-3-5-11-15-14/h7-10,14-15H,3-6,11H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.352 g/mol  logS: -1.98432  SlogP: 2.0266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849895  Sterimol/B1: 2.91949  Sterimol/B2: 3.7741  Sterimol/B3: 3.99533
  Sterimol/B4: 4.63945  Sterimol/L: 14.6895 
 
 Surface and Volume Properties
  Accessible surface: 475.764  Positive charged surface: 401.328  Negative charged surface: 74.4369  Volume: 248.5
  Hydrophobic surface: 444.688  Hydrophilic surface: 31.076
 
 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


MMs00456556
AURORAFEINCHEMIE-ZINC03734841