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PUBCHEM-ZINC01532818

 MMsINC code: MMs02813736
Type: Neutral
Formula: C9H21N3O
SMILES:   O=C(NCCCCNCCCN)C
InChI:   InChI=1/C9H21N3O/c1-9(13)12-8-3-2-6-11-7-4-5-10/h11H,2-8,10H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=-7.18233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.287 g/mol  logS: 0.16592  SlogP: -0.1589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203103  Sterimol/B1: 2.28148  Sterimol/B2: 2.4435  Sterimol/B3: 2.65591
  Sterimol/B4: 3.768  Sterimol/L: 18.0223 
 
 Surface and Volume Properties
  Accessible surface: 473.513  Positive charged surface: 386.487  Negative charged surface: 87.0266  Volume: 209.5
  Hydrophobic surface: 330.506  Hydrophilic surface: 143.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02813737
PUBCHEM-ZINC01532818