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ENAMINE-ZINC05958379

 MMsINC code: MMs01648653
Type: Neutral
Formula: C23H23N3O4
SMILES:   O1c2cc(ccc2OC1)C1(NC(=O)N(CN2CCC(=CC2)c2ccccc2)C1=O)C
InChI:   InChI=1/C23H23N3O4/c1-23(18-7-8-19-20(13-18)30-15-29-19)21(27)26(22(28)24-23)14-25-11-9-17(10-12-25)16-5-3-2-4-6-16/h2-9,13H,10-12,14-15H2,1H3,(H,24,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.00216  SlogP: 3.2406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658223  Sterimol/B1: 2.04375  Sterimol/B2: 3.79217  Sterimol/B3: 4.56011
  Sterimol/B4: 6.43685  Sterimol/L: 21.376 
 
 Surface and Volume Properties
  Accessible surface: 666.724  Positive charged surface: 431.342  Negative charged surface: 235.382  Volume: 379.75
  Hydrophobic surface: 501.643  Hydrophilic surface: 165.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.