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ASINEX-ZINC00300047

 MMsINC code: MMs00113438
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3418 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: 0.0954186  Sterimol/B1: 1.97496  Sterimol/B2: 2.63105  Sterimol/B3: 5.07994
  Sterimol/B4: 6.93573  Sterimol/L: 15.3983 
 
 Surface and Volume Properties
  Accessible surface: 541.254  Positive charged surface: 442.378  Negative charged surface: 98.876  Volume: 302
  Hydrophobic surface: 439.651  Hydrophilic surface: 101.603
 
 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:


MMs00113437
ASINEX-ZINC00300047