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NCID-ZINC01746987

 MMsINC code: MMs02360993
Type: Neutral
Formula: C9H21N3O
SMILES:   OC1CCCN(C1)CCNN(C)C
InChI:   InChI=1/C9H21N3O/c1-11(2)10-5-7-12-6-3-4-9(13)8-12/h9-10,13H,3-8H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=44.7947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.287 g/mol  logS: 0.80349  SlogP: -0.4907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717459  Sterimol/B1: 2.5217  Sterimol/B2: 3.05853  Sterimol/B3: 3.77118
  Sterimol/B4: 4.6553  Sterimol/L: 13.5804 
 
 Surface and Volume Properties
  Accessible surface: 436.566  Positive charged surface: 396.137  Negative charged surface: 40.429  Volume: 205.625
  Hydrophobic surface: 368.829  Hydrophilic surface: 67.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02360994
NCID-ZINC01746987