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MAYBRIDGE-ZINC04401021

 MMsINC code: MMs02175022
Type: Neutral
Formula: C9H18N2O
SMILES:   O=C(NC1CCCCCCC1)N
InChI:   InChI=1/C9H18N2O/c10-9(12)11-8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H3,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.256 g/mol  logS: -2.2119  SlogP: 1.7676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214397  Sterimol/B1: 2.29986  Sterimol/B2: 3.55577  Sterimol/B3: 4.44065
  Sterimol/B4: 4.57588  Sterimol/L: 10.8178 
 
 Surface and Volume Properties
  Accessible surface: 367.231  Positive charged surface: 277.618  Negative charged surface: 89.6121  Volume: 176.75
  Hydrophobic surface: 245.064  Hydrophilic surface: 122.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.