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PUBCHEM-ZINC06712445

 MMsINC code: MMs03846909
Type: Neutral
Formula: C22H23N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)N(Cc1ccccc1)C)CO
InChI:   InChI=1/C22H23N3O4/c1-24(14-16-7-3-2-4-8-16)22(29)19(15-26)23-21(28)18-13-17(9-10-20(18)27)25-11-5-6-12-25/h2-13,19,26-27H,14-15H2,1H3,(H,23,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -2.96209  SlogP: 2.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535282  Sterimol/B1: 3.22578  Sterimol/B2: 3.3915  Sterimol/B3: 5.05121
  Sterimol/B4: 8.45202  Sterimol/L: 17.5055 
 
 Surface and Volume Properties
  Accessible surface: 668.038  Positive charged surface: 402.288  Negative charged surface: 265.751  Volume: 378.125
  Hydrophobic surface: 491.068  Hydrophilic surface: 176.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.