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IBS-ZINC03882118

 MMsINC code: MMs01871670
Type: Neutral
Formula: C28H23N3O4
SMILES:   O=C1N(c2ccc(cc2)C(OCC)=O)C(=O)N2C1Cc1c([nH]c3c1cccc3)C2c1ccc
cc1
InChI:   InChI=1/C28H23N3O4/c1-2-35-27(33)18-12-14-19(15-13-18)30-26(32)23-16-21-20-10-6-7-11-22(20)29-24(21)25(31(23)28(30)34)17-8-4-3-5-9-17/h3-15,23,25,29H,2,16H2,1H3/t23-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.509 g/mol  logS: -6.62379  SlogP: 4.92297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752656  Sterimol/B1: 2.3921  Sterimol/B2: 6.07352  Sterimol/B3: 6.23904
  Sterimol/B4: 6.67786  Sterimol/L: 21.2585 
 
 Surface and Volume Properties
  Accessible surface: 743.125  Positive charged surface: 430.748  Negative charged surface: 306.63  Volume: 432.375
  Hydrophobic surface: 604.248  Hydrophilic surface: 138.877
 
 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.