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ASINEX-ZINC04401470

 MMsINC code: MMs00333116
Type: Ionized
Formula: C16H30N3O+
SMILES:   O=C(NC1CCCCC1)N1CC[NH+](CC1)C1CCCC1
InChI:   InChI=1/C16H29N3O/c20-16(17-14-6-2-1-3-7-14)19-12-10-18(11-13-19)15-8-4-5-9-15/h14-15H,1-13H2,(H,17,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.436 g/mol  logS: -1.94774  SlogP: 1.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613739  Sterimol/B1: 3.48214  Sterimol/B2: 3.58645  Sterimol/B3: 3.7609
  Sterimol/B4: 5.24283  Sterimol/L: 16.7054 
 
 Surface and Volume Properties
  Accessible surface: 554.604  Positive charged surface: 468.373  Negative charged surface: 86.2309  Volume: 303.125
  Hydrophobic surface: 500.958  Hydrophilic surface: 53.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00333115
ASINEX-ZINC04401470