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ANALYTICONDISCOVERY-ZINC04260834

 MMsINC code: MMs00034820
Type: Ionized
Formula: C19H26N5O5+
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(OC)cc2)C(n2nnc(c2)C[NH+](C)C)C1
InChI:   InChI=1/C19H25N5O5/c1-23(2)8-13-9-24(22-21-13)15-10-27-18-16(11-28-17(15)18)29-19(25)20-12-4-6-14(26-3)7-5-12/h4-7,9,15-18H,8,10-11H2,1-3H3,(H,20,25)/p+1/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=58.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.447 g/mol  logS: -1.94176  SlogP: 0.2491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248868  Sterimol/B1: 3.19788  Sterimol/B2: 3.96269  Sterimol/B3: 4.34632
  Sterimol/B4: 5.54598  Sterimol/L: 22.8472 
 
 Surface and Volume Properties
  Accessible surface: 698.332  Positive charged surface: 538.753  Negative charged surface: 159.579  Volume: 378.25
  Hydrophobic surface: 507.64  Hydrophilic surface: 190.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs00034819
ANALYTICONDISCOVERY-ZINC04260834