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ENAMINE-ZINC02023248

 MMsINC code: MMs01247563
Type: Neutral
Formula: C11H19N2+
SMILES:   [NH2+](Cc1ccc(N(C)C)cc1)CC
InChI:   InChI=1/C11H18N2/c1-4-12-9-10-5-7-11(8-6-10)13(2)3/h5-8,12H,4,9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.287 g/mol  logS: -1.35561  SlogP: 1.1023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626916  Sterimol/B1: 2.08228  Sterimol/B2: 3.63514  Sterimol/B3: 3.65348
  Sterimol/B4: 4.36824  Sterimol/L: 14.4971 
 
 Surface and Volume Properties
  Accessible surface: 435.455  Positive charged surface: 360.084  Negative charged surface: 75.3713  Volume: 207.5
  Hydrophobic surface: 379.918  Hydrophilic surface: 55.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01247564
ENAMINE-ZINC02023248