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IBS-ZINC03882110

 MMsINC code: MMs01871658
Type: Neutral
Formula: C27H21N3O4
SMILES:   O=C1N(c2ccccc2C(OC)=O)C(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccccc1
InChI:   InChI=1/C27H21N3O4/c1-34-26(32)18-12-6-8-14-21(18)30-25(31)22-15-19-17-11-5-7-13-20(17)28-23(19)24(29(22)27(30)33)16-9-3-2-4-10-16/h2-14,22,24,28H,15H2,1H3/t22-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.482 g/mol  logS: -6.29658  SlogP: 4.53287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111864  Sterimol/B1: 2.42266  Sterimol/B2: 4.74877  Sterimol/B3: 5.62968
  Sterimol/B4: 8.34099  Sterimol/L: 17.2694 
 
 Surface and Volume Properties
  Accessible surface: 702.592  Positive charged surface: 411.634  Negative charged surface: 285.743  Volume: 417.125
  Hydrophobic surface: 609.585  Hydrophilic surface: 93.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.