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ENAMINE-ZINC03225733

 MMsINC code: MMs01315924
Type: Neutral
Formula: C14H22N3+
SMILES:   [NH+]1(CCC(NNc2ccc(cc2)C)=CC1)CC
InChI:   InChI=1/C14H21N3/c1-3-17-10-8-14(9-11-17)16-15-13-6-4-12(2)5-7-13/h4-8,15-16H,3,9-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.351 g/mol  logS: -1.97382  SlogP: 1.10392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818518  Sterimol/B1: 2.02597  Sterimol/B2: 3.6695  Sterimol/B3: 3.71171
  Sterimol/B4: 6.16921  Sterimol/L: 16.0848 
 
 Surface and Volume Properties
  Accessible surface: 510.617  Positive charged surface: 376.059  Negative charged surface: 134.559  Volume: 257.75
  Hydrophobic surface: 416.412  Hydrophilic surface: 94.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01315925
ENAMINE-ZINC03225733