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PUBCHEM-ZINC06593960

 MMsINC code: MMs03812396
Type: Ionized
Formula: C12H27N2O+
SMILES:   O=C(NCCC[NH+](CC)CC)CCCC
InChI:   InChI=1/C12H26N2O/c1-4-7-9-12(15)13-10-8-11-14(5-2)6-3/h4-11H2,1-3H3,(H,13,15)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.17114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.361 g/mol  logS: -1.73237  SlogP: 0.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398727  Sterimol/B1: 3.34315  Sterimol/B2: 3.34658  Sterimol/B3: 4.11265
  Sterimol/B4: 4.69879  Sterimol/L: 17.0638 
 
 Surface and Volume Properties
  Accessible surface: 537.767  Positive charged surface: 430.665  Negative charged surface: 107.101  Volume: 255.375
  Hydrophobic surface: 404.157  Hydrophilic surface: 133.61
 
 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:


MMs03812395
PUBCHEM-ZINC06593960