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PUBCHEM-ZINC04615208

 MMsINC code: MMs03141893
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C(NC(C)C)C1CC[NH2+]CC1
InChI:   InChI=1/C9H18N2O/c1-7(2)11-9(12)8-3-5-10-6-4-8/h7-8,10H,3-6H2,1-2H3,(H,11,12)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.587132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -0.46894  SlogP: -0.5156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11625  Sterimol/B1: 2.36421  Sterimol/B2: 3.06087  Sterimol/B3: 4.25659
  Sterimol/B4: 4.67935  Sterimol/L: 12.2552 
 
 Surface and Volume Properties
  Accessible surface: 401.575  Positive charged surface: 336.193  Negative charged surface: 65.3819  Volume: 188.25
  Hydrophobic surface: 271.358  Hydrophilic surface: 130.217
 
 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:


MMs03141892
PUBCHEM-ZINC04615208