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PUBCHEM-ZINC01532698

 MMsINC code: MMs02813696
Type: Neutral
Formula: C9H21N3O
SMILES:   O=C(NCCCNCCCCN)C
InChI:   InChI=1/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=-8.25794 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: 0.0205805  Sterimol/B1: 2.35624  Sterimol/B2: 2.4289  Sterimol/B3: 2.51092
  Sterimol/B4: 3.80367  Sterimol/L: 17.9305 
 
 Surface and Volume Properties
  Accessible surface: 477.045  Positive charged surface: 388.832  Negative charged surface: 88.2124  Volume: 210.25
  Hydrophobic surface: 333.671  Hydrophilic surface: 143.374
 
 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


MMs02813697
PUBCHEM-ZINC01532698