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CHEMBRIDGE-ZINC01739177

 MMsINC code: MMs00695189
Type: Ionized
Formula: C13H26N3O+
SMILES:   O=C(NC1CCCCC1)NCC[NH+]1CCCC1
InChI:   InChI=1/C13H25N3O/c17-13(15-12-6-2-1-3-7-12)14-8-11-16-9-4-5-10-16/h12H,1-11H2,(H2,14,15,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.371 g/mol  logS: -1.50135  SlogP: 0.297  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0658766  Sterimol/B1: 3.20734  Sterimol/B2: 3.38829  Sterimol/B3: 3.71663
  Sterimol/B4: 4.01753  Sterimol/L: 16.2261 
 
 Surface and Volume Properties
  Accessible surface: 518.549  Positive charged surface: 449.677  Negative charged surface: 68.8718  Volume: 261.625
  Hydrophobic surface: 431.092  Hydrophilic surface: 87.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00695188
CHEMBRIDGE-ZINC01739177