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NCID-ZINC01628801

 MMsINC code: MMs02274502
Type: Neutral
Formula: C21H18N2O3
SMILES:   O=C1Nc2c(C3C1C(c1[nH]c4c(c1C3)cccc4)C(OC)=O)cccc2
InChI:   InChI=1/C21H18N2O3/c1-26-21(25)18-17-13(11-6-2-5-9-16(11)23-20(17)24)10-14-12-7-3-4-8-15(12)22-19(14)18/h2-9,13,17-18,22H,10H2,1H3,(H,23,24)/t13-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -4.14067  SlogP: 3.33267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165744  Sterimol/B1: 2.24911  Sterimol/B2: 3.09526  Sterimol/B3: 5.70416
  Sterimol/B4: 10.061  Sterimol/L: 15.1372 
 
 Surface and Volume Properties
  Accessible surface: 567.835  Positive charged surface: 359.061  Negative charged surface: 203.09  Volume: 322
  Hydrophobic surface: 466.888  Hydrophilic surface: 100.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.