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NCID-ZINC01746981

 MMsINC code: MMs02360991
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-/m1/s1

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Potential Energy
Epot(MMFF94)=44.556 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: 0.0649527  Sterimol/B1: 2.33209  Sterimol/B2: 2.82946  Sterimol/B3: 3.93209
  Sterimol/B4: 4.90172  Sterimol/L: 13.6706 
 
 Surface and Volume Properties
  Accessible surface: 437.581  Positive charged surface: 396.446  Negative charged surface: 41.1348  Volume: 206.5
  Hydrophobic surface: 369.053  Hydrophilic surface: 68.528
 
 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


MMs02360992
NCID-ZINC01746981