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ANALYTICONDISCOVERY-ZINC04261003

 MMsINC code: MMs00034938
Type: Neutral
Formula: C23H25N5O4
SMILES:   O1C2C(OCC2n2nnc(c2)COc2ccccc2)C(NC(=O)NCc2ccccc2)C1
InChI:   InChI=1/C23H25N5O4/c29-23(24-11-16-7-3-1-4-8-16)25-19-14-31-22-20(15-32-21(19)22)28-12-17(26-27-28)13-30-18-9-5-2-6-10-18/h1-10,12,19-22H,11,13-15H2,(H2,24,25,29)/t19-,20-,21+,22+/m0/s1

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Potential Energy
Epot(MMFF94)=79.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.484 g/mol  logS: -3.57104  SlogP: 2.6921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468321  Sterimol/B1: 2.74757  Sterimol/B2: 3.42976  Sterimol/B3: 4.5786
  Sterimol/B4: 9.48816  Sterimol/L: 20.1865 
 
 Surface and Volume Properties
  Accessible surface: 759.474  Positive charged surface: 473.769  Negative charged surface: 285.704  Volume: 407.75
  Hydrophobic surface: 595.972  Hydrophilic surface: 163.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.