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ENAMINE-ZINC03386187

 MMsINC code: MMs01410684
Type: Neutral
Formula: C23H20N2O4
SMILES:   O1c2cc(NC(C(=O)Nc3ccccc3C(=O)c3ccccc3)C)ccc2OC1
InChI:   InChI=1/C23H20N2O4/c1-15(24-17-11-12-20-21(13-17)29-14-28-20)23(27)25-19-10-6-5-9-18(19)22(26)16-7-3-2-4-8-16/h2-13,15,24H,14H2,1H3,(H,25,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -5.53289  SlogP: 4.0854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752041  Sterimol/B1: 3.95901  Sterimol/B2: 4.49491  Sterimol/B3: 4.8554
  Sterimol/B4: 7.57311  Sterimol/L: 17.7258 
 
 Surface and Volume Properties
  Accessible surface: 635.156  Positive charged surface: 375.26  Negative charged surface: 259.896  Volume: 366.75
  Hydrophobic surface: 494.156  Hydrophilic surface: 141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.