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AURORAFEINCHEMIE-ZINC04203791

 MMsINC code: MMs00468934
Type: Ionized
Formula: C11H17N2+
SMILES:   [NH2+]1CCCNCC1c1ccccc1
InChI:   InChI=1/C11H16N2/c1-2-5-10(6-3-1)11-9-12-7-4-8-13-11/h1-3,5-6,11-13H,4,7-9H2/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.271 g/mol  logS: -1.21854  SlogP: 0.3799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155813  Sterimol/B1: 2.87087  Sterimol/B2: 3.09041  Sterimol/B3: 3.84836
  Sterimol/B4: 3.9221  Sterimol/L: 12.302 
 
 Surface and Volume Properties
  Accessible surface: 396.051  Positive charged surface: 302.422  Negative charged surface: 93.6292  Volume: 195.75
  Hydrophobic surface: 334.557  Hydrophilic surface: 61.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00468932
AURORAFEINCHEMIE-ZINC04203791