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PUBCHEM-ZINC00207343

 MMsINC code: MMs02639502
Type: Ionized
Formula: C13H21N2+
SMILES:   [NH+]1(CCN(CC1)C)Cc1ccccc1C
InChI:   InChI=1/C13H20N2/c1-12-5-3-4-6-13(12)11-15-9-7-14(2)8-10-15/h3-6H,7-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.325 g/mol  logS: -1.75259  SlogP: 0.59172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138016  Sterimol/B1: 2.08087  Sterimol/B2: 2.73096  Sterimol/B3: 4.33828
  Sterimol/B4: 6.46596  Sterimol/L: 13.4662 
 
 Surface and Volume Properties
  Accessible surface: 447.531  Positive charged surface: 352.123  Negative charged surface: 95.4073  Volume: 235.75
  Hydrophobic surface: 427.643  Hydrophilic surface: 19.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02639501
PUBCHEM-ZINC00207343