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NCID-ZINC01621591

 MMsINC code: MMs02269466
Type: Neutral
Formula: C9H16N2O
SMILES:   O=C(NC1CCCCC1)N1CC1
InChI:   InChI=1/C9H16N2O/c12-9(11-6-7-11)10-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.24 g/mol  logS: -1.11832  SlogP: 1.3443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0845319  Sterimol/B1: 2.84046  Sterimol/B2: 3.44556  Sterimol/B3: 3.5639
  Sterimol/B4: 3.74018  Sterimol/L: 12.4416 
 
 Surface and Volume Properties
  Accessible surface: 394.86  Positive charged surface: 289.719  Negative charged surface: 105.141  Volume: 179
  Hydrophobic surface: 342.485  Hydrophilic surface: 52.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.