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NCID-ZINC01649701

 MMsINC code: MMs02289636
Type: Neutral
Formula: C14H19N3O3
SMILES:   O=C1N(c2nc(N(CCO)CCO)ccc2C=C1)CC
InChI:   InChI=1/C14H19N3O3/c1-2-17-13(20)6-4-11-3-5-12(15-14(11)17)16(7-9-18)8-10-19/h3-6,18-19H,2,7-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.324 g/mol  logS: -1.32312  SlogP: 0.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129503  Sterimol/B1: 2.49966  Sterimol/B2: 3.62582  Sterimol/B3: 4.11282
  Sterimol/B4: 7.57503  Sterimol/L: 12.6701 
 
 Surface and Volume Properties
  Accessible surface: 499.996  Positive charged surface: 364.993  Negative charged surface: 135.002  Volume: 268.875
  Hydrophobic surface: 331.515  Hydrophilic surface: 168.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.