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ASINEX-ZINC03726973

 MMsINC code: MMs00290077
Type: Tautomer
Formula: C13H22N2+2
SMILES:   [NH2+]1CC[NH+](CC1)C(C)c1ccc(cc1)C
InChI:   InChI=1/C13H20N2/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15/h3-6,12,14H,7-10H2,1-2H3/p+2/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.333 g/mol  logS: -1.92446  SlogP: -0.38658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124189  Sterimol/B1: 3.38357  Sterimol/B2: 3.55727  Sterimol/B3: 4.18883
  Sterimol/B4: 5.69467  Sterimol/L: 13.5742 
 
 Surface and Volume Properties
  Accessible surface: 452.083  Positive charged surface: 361.452  Negative charged surface: 90.6313  Volume: 236.625
  Hydrophobic surface: 367.171  Hydrophilic surface: 84.912
 
 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:


MMs00290076
ASINEX-ZINC03726973