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ANALYTICONDISCOVERY-ZINC04260991

 MMsINC code: MMs00034933
Type: Neutral
Formula: C23H24N4O5
SMILES:   O1C2C(OCC2n2nnc(c2)COc2ccccc2)C(NC(=O)COc2ccccc2)C1
InChI:   InChI=1/C23H24N4O5/c28-21(15-30-18-9-5-2-6-10-18)24-19-13-31-23-20(14-32-22(19)23)27-11-16(25-26-27)12-29-17-7-3-1-4-8-17/h1-11,19-20,22-23H,12-15H2,(H,24,28)/t19-,20-,22+,23+/m0/s1

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Potential Energy
Epot(MMFF94)=129.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.468 g/mol  logS: -3.80664  SlogP: 2.1215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312744  Sterimol/B1: 2.35959  Sterimol/B2: 3.61395  Sterimol/B3: 3.641
  Sterimol/B4: 9.82047  Sterimol/L: 22.0403 
 
 Surface and Volume Properties
  Accessible surface: 751.844  Positive charged surface: 459.327  Negative charged surface: 292.517  Volume: 405.125
  Hydrophobic surface: 602.172  Hydrophilic surface: 149.672
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.