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NCID-ZINC01607565

 MMsINC code: MMs02259300
Type: Neutral
Formula: C23H23N3O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C1N=Cc2[nH]c3c(c2C1)cccc3)C(OCC)=O
InChI:   InChI=1/C23H23N3O4/c1-2-30-23(29)20(11-14-7-9-15(27)10-8-14)26-22(28)19-12-17-16-5-3-4-6-18(16)25-21(17)13-24-19/h3-10,13,19-20,25,27H,2,11-12H2,1H3,(H,26,28)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.48782  SlogP: 2.50764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468837  Sterimol/B1: 3.14461  Sterimol/B2: 3.70737  Sterimol/B3: 3.83026
  Sterimol/B4: 9.29306  Sterimol/L: 18.9006 
 
 Surface and Volume Properties
  Accessible surface: 684.844  Positive charged surface: 426.197  Negative charged surface: 253.372  Volume: 387.25
  Hydrophobic surface: 481.758  Hydrophilic surface: 203.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.