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PUBCHEM-ZINC05141608

 MMsINC code: MMs03213247
Type: Ionized
Formula: C12H19N2+
SMILES:   [NH2+]1CC(N(C(C1)C)c1ccccc1)C
InChI:   InChI=1/C12H18N2/c1-10-8-13-9-11(2)14(10)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3/p+1/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.298 g/mol  logS: -1.8581  SlogP: 0.847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219381  Sterimol/B1: 2.37045  Sterimol/B2: 3.43106  Sterimol/B3: 4.19644
  Sterimol/B4: 7.4481  Sterimol/L: 11.6213 
 
 Surface and Volume Properties
  Accessible surface: 406.452  Positive charged surface: 314.927  Negative charged surface: 91.5249  Volume: 216.125
  Hydrophobic surface: 322.261  Hydrophilic surface: 84.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03213246
PUBCHEM-ZINC05141608