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ANALYTICONDISCOVERY-ZINC04261005

 MMsINC code: MMs00034939
Type: Neutral
Formula: C22H29N5O4
SMILES:   O1C2C(OCC2n2nnc(c2)COc2ccccc2)C(NC(=O)NC2CCCCC2)C1
InChI:   InChI=1/C22H29N5O4/c28-22(23-15-7-3-1-4-8-15)24-18-13-30-21-19(14-31-20(18)21)27-11-16(25-26-27)12-29-17-9-5-2-6-10-17/h2,5-6,9-11,15,18-21H,1,3-4,7-8,12-14H2,(H2,23,24,28)/t18-,19-,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=68.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.505 g/mol  logS: -3.27428  SlogP: 2.5582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0402718  Sterimol/B1: 2.44053  Sterimol/B2: 3.94975  Sterimol/B3: 4.07244
  Sterimol/B4: 9.50895  Sterimol/L: 21.535 
 
 Surface and Volume Properties
  Accessible surface: 745.181  Positive charged surface: 515.671  Negative charged surface: 229.511  Volume: 405.375
  Hydrophobic surface: 591.581  Hydrophilic surface: 153.6
 
 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.