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ANALYTICONDISCOVERY-ZINC08297222

 MMsINC code: MMs00039757
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1C2C(OCC2n2nnc(c2)COc2ccccc2)C(NC(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C23H24N4O4/c1-15-7-9-16(10-8-15)23(28)24-19-13-30-22-20(14-31-21(19)22)27-11-17(25-26-27)12-29-18-5-3-2-4-6-18/h2-11,19-22H,12-14H2,1H3,(H,24,28)/t19-,20-,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.20374  SlogP: 2.66472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406727  Sterimol/B1: 2.16996  Sterimol/B2: 2.95202  Sterimol/B3: 4.37172
  Sterimol/B4: 9.74047  Sterimol/L: 19.8689 
 
 Surface and Volume Properties
  Accessible surface: 734.636  Positive charged surface: 441.434  Negative charged surface: 293.202  Volume: 396.25
  Hydrophobic surface: 600.581  Hydrophilic surface: 134.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.