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PUBCHEM-ZINC04172273

 MMsINC code: MMs03095849
Type: Neutral
Formula: C27H22N2O3
SMILES:   OC(=O)C1C2C=CC(C1C(=O)Nc1ncccc1)C2=C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H22N2O3/c30-26(29-21-13-7-8-16-28-21)24-19-14-15-20(25(24)27(31)32)23(19)22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-16,19-20,24-25H,(H,31,32)(H,28,29,30)/t19-,20+,24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.484 g/mol  logS: -4.8396  SlogP: 4.47229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1058  Sterimol/B1: 2.311  Sterimol/B2: 4.16234  Sterimol/B3: 4.47777
  Sterimol/B4: 9.68014  Sterimol/L: 17.541 
 
 Surface and Volume Properties
  Accessible surface: 682.123  Positive charged surface: 427.621  Negative charged surface: 254.501  Volume: 405.5
  Hydrophobic surface: 566.186  Hydrophilic surface: 115.937
 
 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


MMs03095850
PUBCHEM-ZINC04172273