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IBS-ZINC05485110

MMsINC code: MMs01952848

Type: Neutral
Formula: C25H22N2O3
SMILES:   O(CCN1c2c(cccc2)C(O)(c2c3c([nH]c2C)cccc3)C1=O)c1ccccc1
InChI:   InChI=1/C25H22N2O3/c1-17-23(19-11-5-7-13-21(19)26-17)25(29)20-12-6-8-14-22(20)27(24(25)28)15-16-30-18-9-3-2-4-10-18/h2-14,26,29H,15-16H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.61675  SlogP: 4.44932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114795  Sterimol/B1: 2.41743  Sterimol/B2: 3.82794  Sterimol/B3: 5.00555
  Sterimol/B4: 9.61091  Sterimol/L: 17.5516 
 
 Surface and Volume Properties
  Accessible surface: 643.963  Positive charged surface: 390.937  Negative charged surface: 251.031  Volume: 388.125
  Hydrophobic surface: 572.521  Hydrophilic surface: 71.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.