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NCID-ZINC05478857

 MMsINC code: MMs02464948
Type: Neutral
Formula: C19H26N3O3+
SMILES:   OC=1/C(=N/NC(=O)C[N+](C)(C)C)/c2c(cccc2)C(=O)C=1CCCC
InChI:   InChI=1/C19H25N3O3/c1-5-6-9-15-18(24)14-11-8-7-10-13(14)17(19(15)25)21-20-16(23)12-22(2,3)4/h7-8,10-11H,5-6,9,12H2,1-4H3,(H-,20,23,24,25)/p+1

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Potential Energy
Epot(MMFF94)=132.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -4.03282  SlogP: 2.4117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0509752  Sterimol/B1: 2.3939  Sterimol/B2: 2.41087  Sterimol/B3: 4.31683
  Sterimol/B4: 11.1285  Sterimol/L: 15.6344 
 
 Surface and Volume Properties
  Accessible surface: 626.975  Positive charged surface: 468.351  Negative charged surface: 158.625  Volume: 342.25
  Hydrophobic surface: 459.609  Hydrophilic surface: 167.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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.