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PUBCHEM-ZINC05308411

 MMsINC code: MMs03236297
Type: Ionized
Formula: C13H25N2O+
SMILES:   O=C(NC1C2CC[NH+](C1)CC2)CCCCC
InChI:   InChI=1/C13H24N2O/c1-2-3-4-5-13(16)14-12-10-15-8-6-11(12)7-9-15/h11-12H,2-10H2,1H3,(H,14,16)/p+1/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.356 g/mol  logS: -2.16895  SlogP: 0.36  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644237  Sterimol/B1: 3.53033  Sterimol/B2: 3.63961  Sterimol/B3: 3.92399
  Sterimol/B4: 4.0031  Sterimol/L: 16.3602 
 
 Surface and Volume Properties
  Accessible surface: 493.528  Positive charged surface: 423.036  Negative charged surface: 70.4911  Volume: 250.5
  Hydrophobic surface: 396.251  Hydrophilic surface: 97.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03236296
PUBCHEM-ZINC05308411