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CHEMBRIDGE-ZINC04949597

 MMsINC code: MMs00813396
Type: Neutral
Formula: C24H20N2O3
SMILES:   OC(=O)C1C2CC(C=C2)C1C(=O)Nc1c2nccc(c2ccc1)-c1ccccc1
InChI:   InChI=1/C24H20N2O3/c27-23(20-15-9-10-16(13-15)21(20)24(28)29)26-19-8-4-7-18-17(11-12-25-22(18)19)14-5-2-1-3-6-14/h1-12,15-16,20-21H,13H2,(H,26,27)(H,28,29)/t15-,16+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -4.94237  SlogP: 4.3632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483559  Sterimol/B1: 3.82782  Sterimol/B2: 3.99934  Sterimol/B3: 4.15694
  Sterimol/B4: 5.83084  Sterimol/L: 18.8798 
 
 Surface and Volume Properties
  Accessible surface: 640.641  Positive charged surface: 393.765  Negative charged surface: 238.286  Volume: 364.25
  Hydrophobic surface: 493.665  Hydrophilic surface: 146.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00813397
CHEMBRIDGE-ZINC04949597