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IFLAB-ZINC04032837

 MMsINC code: MMs02007976
Type: Neutral
Formula: C24H22N2O2
SMILES:   O=C1Nc2cc(ccc2C=C1CCNC(=O)Cc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C24H22N2O2/c1-16-9-10-19-14-20(24(28)26-22(19)13-16)11-12-25-23(27)15-18-7-4-6-17-5-2-3-8-21(17)18/h2-10,13-14H,11-12,15H2,1H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -6.46044  SlogP: 4.23269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602744  Sterimol/B1: 2.38828  Sterimol/B2: 4.37953  Sterimol/B3: 5.18542
  Sterimol/B4: 5.70498  Sterimol/L: 19.8431 
 
 Surface and Volume Properties
  Accessible surface: 672.269  Positive charged surface: 400.261  Negative charged surface: 263.402  Volume: 365.875
  Hydrophobic surface: 572.057  Hydrophilic surface: 100.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.