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ANALYTICONDISCOVERY-ZINC05399021

 MMsINC code: MMs00036278
Type: Ionized
Formula: C19H26N5O3+
SMILES:   O1C2C(OCC2n2nnc(c2)C[NH+](Cc2ccccc2)C)C(NC(=O)C)C1
InChI:   InChI=1/C19H25N5O3/c1-13(25)20-16-11-26-19-17(12-27-18(16)19)24-10-15(21-22-24)9-23(2)8-14-6-4-3-5-7-14/h3-7,10,16-19H,8-9,11-12H2,1-2H3,(H,20,25)/p+1/t16-,17-,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=57.2268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.449 g/mol  logS: -1.76596  SlogP: -0.0353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650956  Sterimol/B1: 2.45854  Sterimol/B2: 2.53773  Sterimol/B3: 5.59082
  Sterimol/B4: 6.49519  Sterimol/L: 20.8395 
 
 Surface and Volume Properties
  Accessible surface: 663.195  Positive charged surface: 463.58  Negative charged surface: 199.616  Volume: 363.75
  Hydrophobic surface: 511.429  Hydrophilic surface: 151.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00036277
ANALYTICONDISCOVERY-ZINC05399021