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CHEMDIV-ZINC02273550

 MMsINC code: MMs00872831
Type: Neutral
Formula: C25H21NO3
SMILES:   OC(=O)C1C2c3c(C(c4c2cccc4)C1C(=O)Nc1ccc(cc1)C)cccc3
InChI:   InChI=1/C25H21NO3/c1-14-10-12-15(13-11-14)26-24(27)22-20-16-6-2-4-8-18(16)21(23(22)25(28)29)19-9-5-3-7-17(19)20/h2-13,20-23H,1H3,(H,26,27)(H,28,29)/t20-,21+,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -5.22235  SlogP: 4.54152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148274  Sterimol/B1: 4.3642  Sterimol/B2: 4.88676  Sterimol/B3: 5.37524
  Sterimol/B4: 6.14273  Sterimol/L: 17.2643 
 
 Surface and Volume Properties
  Accessible surface: 635.195  Positive charged surface: 372.886  Negative charged surface: 262.31  Volume: 366.875
  Hydrophobic surface: 542.305  Hydrophilic surface: 92.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00872832
CHEMDIV-ZINC02273550