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NCID-ZINC01604126

 MMsINC code: MMs02256653
Type: Tautomer
Formula: C13H29N3
SMILES:   N(CC)(CC)CN(CC=C)CN(CC)CC
InChI:   InChI=1/C13H29N3/c1-6-11-16(12-14(7-2)8-3)13-15(9-4)10-5/h6H,1,7-13H2,2-5H3

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Potential Energy
Epot(MMFF94)=35.5304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.396 g/mol  logS: -0.50028  SlogP: 2.073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132224  Sterimol/B1: 2.34502  Sterimol/B2: 3.40833  Sterimol/B3: 4.45523
  Sterimol/B4: 6.785  Sterimol/L: 14.2823 
 
 Surface and Volume Properties
  Accessible surface: 478.057  Positive charged surface: 375.862  Negative charged surface: 102.195  Volume: 271.375
  Hydrophobic surface: 363.886  Hydrophilic surface: 114.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02256652
NCID-ZINC01604126