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AURORAFEINCHEMIE-ZINC04203791

 MMsINC code: MMs00468933
Type: Tautomer
Formula: C11H18N2+2
SMILES:   [NH2+]1CCC[NH2+]CC1c1ccccc1
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+2/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.279 g/mol  logS: -1.19415  SlogP: -0.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174943  Sterimol/B1: 3.56886  Sterimol/B2: 3.64052  Sterimol/B3: 3.78004
  Sterimol/B4: 4.06557  Sterimol/L: 12.332 
 
 Surface and Volume Properties
  Accessible surface: 397.241  Positive charged surface: 311.684  Negative charged surface: 85.5575  Volume: 200.125
  Hydrophobic surface: 313.9  Hydrophilic surface: 83.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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