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OAKWOOD-ZINC04312804

 MMsINC code: MMs02553082
Type: Ionized
Formula: C9H19N2O+
SMILES:   O=C(NCC1CCC[NH2+]C1)CC
InChI:   InChI=1/C9H18N2O/c1-2-9(12)11-7-8-4-3-5-10-6-8/h8,10H,2-7H2,1H3,(H,11,12)/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.9252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.264 g/mol  logS: -0.3435  SlogP: -0.514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762657  Sterimol/B1: 2.83073  Sterimol/B2: 3.02953  Sterimol/B3: 3.11749
  Sterimol/B4: 4.91561  Sterimol/L: 12.9089 
 
 Surface and Volume Properties
  Accessible surface: 401.474  Positive charged surface: 344.984  Negative charged surface: 56.4908  Volume: 188.625
  Hydrophobic surface: 287.925  Hydrophilic surface: 113.549
 
 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:


MMs02553081
OAKWOOD-ZINC04312804