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ANALYTICONDISCOVERY-ZINC04260850

 MMsINC code: MMs00034834
Type: Ionized
Formula: C19H26N5O4+
SMILES:   O1C2C(OCC2OC(=O)NCc2ccccc2)C(n2nnc(c2)C[NH+](C)C)C1
InChI:   InChI=1/C19H25N5O4/c1-23(2)9-14-10-24(22-21-14)15-11-26-18-16(12-27-17(15)18)28-19(25)20-8-13-6-4-3-5-7-13/h3-7,10,15-18H,8-9,11-12H2,1-2H3,(H,20,25)/p+1/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=37.7219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.448 g/mol  logS: -1.83542  SlogP: 0.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471379  Sterimol/B1: 2.62973  Sterimol/B2: 3.13742  Sterimol/B3: 4.95954
  Sterimol/B4: 7.33521  Sterimol/L: 20.6191 
 
 Surface and Volume Properties
  Accessible surface: 693.073  Positive charged surface: 516.415  Negative charged surface: 176.658  Volume: 370.5
  Hydrophobic surface: 501.079  Hydrophilic surface: 191.994
 
 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:


MMs00034833
ANALYTICONDISCOVERY-ZINC04260850