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PUBCHEM-ZINC02526625

 MMsINC code: MMs02893779
Type: Ionized
Formula: C10H23N2O+
SMILES:   O1CCN(CC1)CC[NH2+]CC(C)C
InChI:   InChI=1/C10H22N2O/c1-10(2)9-11-3-4-12-5-7-13-8-6-12/h10-11H,3-9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.307 g/mol  logS: -0.25321  SlogP: -0.462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649774  Sterimol/B1: 2.4965  Sterimol/B2: 2.94252  Sterimol/B3: 4.04655
  Sterimol/B4: 4.12682  Sterimol/L: 14.5132 
 
 Surface and Volume Properties
  Accessible surface: 449.556  Positive charged surface: 396.488  Negative charged surface: 53.0675  Volume: 215.125
  Hydrophobic surface: 370.912  Hydrophilic surface: 78.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs02893778
PUBCHEM-ZINC02526625