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ANALYTICONDISCOVERY-ZINC04260834

 MMsINC code: MMs00034819
Type: Neutral
Formula: C19H25N5O5
SMILES:   O1C2C(OCC2OC(=O)Nc2ccc(OC)cc2)C(n2nnc(c2)CN(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)/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=108.638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.439 g/mol  logS: -1.96615  SlogP: 1.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258031  Sterimol/B1: 3.74823  Sterimol/B2: 3.78536  Sterimol/B3: 4.68527
  Sterimol/B4: 4.82145  Sterimol/L: 23.0177 
 
 Surface and Volume Properties
  Accessible surface: 696.118  Positive charged surface: 535.481  Negative charged surface: 160.637  Volume: 373.875
  Hydrophobic surface: 547.853  Hydrophilic surface: 148.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00034820
ANALYTICONDISCOVERY-ZINC04260834