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CHEMDIV-ZINC04169847

 MMsINC code: MMs00930447
Type: Neutral
Formula: C23H18N2O3
SMILES:   O1C=2N=C(NC(=O)C=2Cc2c3c(ccc12)cccc3)c1ccc(OCC)cc1
InChI:   InChI=1/C23H18N2O3/c1-2-27-16-10-7-15(8-11-16)21-24-22(26)19-13-18-17-6-4-3-5-14(17)9-12-20(18)28-23(19)25-21/h3-12H,2,13H2,1H3,(H,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.408 g/mol  logS: -7.40312  SlogP: 3.96157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00815132  Sterimol/B1: 2.34009  Sterimol/B2: 3.37367  Sterimol/B3: 4.53767
  Sterimol/B4: 5.18112  Sterimol/L: 21.4871 
 
 Surface and Volume Properties
  Accessible surface: 630.987  Positive charged surface: 365.433  Negative charged surface: 255.548  Volume: 348
  Hydrophobic surface: 509.911  Hydrophilic surface: 121.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.