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ASINEX-ZINC00300049

 MMsINC code: MMs00113440
Type: Tautomer
Formula: C16H32N2+2
SMILES:   [NH+]1(CC[NH+](CC1)C(CC)CC)CC1CCC=CC1
InChI:   InChI=1/C16H30N2/c1-3-16(4-2)18-12-10-17(11-13-18)14-15-8-6-5-7-9-15/h5-6,15-16H,3-4,7-14H2,1-2H3/p+2/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -1.55439  SlogP: 0.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849705  Sterimol/B1: 2.13282  Sterimol/B2: 2.80445  Sterimol/B3: 4.77965
  Sterimol/B4: 7.29961  Sterimol/L: 15.2326 
 
 Surface and Volume Properties
  Accessible surface: 541.897  Positive charged surface: 442.02  Negative charged surface: 99.8771  Volume: 301
  Hydrophobic surface: 441.874  Hydrophilic surface: 100.023
 
 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:


MMs00113439
ASINEX-ZINC00300049