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ACROSORGANICS-ZINC01719444

 MMsINC code: MMs00011628
Type: Neutral
Formula: C9H20N2O
SMILES:   O=C(NCCCC)NCCCC
InChI:   InChI=1/C9H20N2O/c1-3-5-7-10-9(12)11-8-6-4-2/h3-8H2,1-2H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=-28.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.272 g/mol  logS: -1.69273  SlogP: 1.8858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216775  Sterimol/B1: 2.11206  Sterimol/B2: 2.37527  Sterimol/B3: 2.3753
  Sterimol/B4: 4.12648  Sterimol/L: 17.0317 
 
 Surface and Volume Properties
  Accessible surface: 449.358  Positive charged surface: 359.657  Negative charged surface: 89.7015  Volume: 195.625
  Hydrophobic surface: 332.01  Hydrophilic surface: 117.348
 
 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.