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IFLAB-ZINC04032825

 MMsINC code: MMs02007964
Type: Neutral
Formula: C25H24N2O3
SMILES:   O(CC)c1ccc2c(cccc2)c1C(=O)NCCC1=Cc2c(NC1=O)cc(cc2)C
InChI:   InChI=1/C25H24N2O3/c1-3-30-22-11-10-17-6-4-5-7-20(17)23(22)25(29)26-13-12-19-15-18-9-8-16(2)14-21(18)27-24(19)28/h4-11,14-15H,3,12-13H2,1-2H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -6.77656  SlogP: 4.70252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194272  Sterimol/B1: 2.33055  Sterimol/B2: 3.4061  Sterimol/B3: 3.53344
  Sterimol/B4: 11.0384  Sterimol/L: 19.6967 
 
 Surface and Volume Properties
  Accessible surface: 721.835  Positive charged surface: 433.074  Negative charged surface: 278.228  Volume: 395.625
  Hydrophobic surface: 593.743  Hydrophilic surface: 128.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.