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IFLAB-ZINC04032879

 MMsINC code: MMs02008018
Type: Neutral
Formula: C25H22N2O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CCNC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H22N2O3/c1-30-22-12-11-20-15-21(25(29)27-23(20)16-22)13-14-26-24(28)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-12,15-16H,13-14H2,1H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -6.52393  SlogP: 4.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02933  Sterimol/B1: 2.92902  Sterimol/B2: 3.88209  Sterimol/B3: 4.52927
  Sterimol/B4: 5.61675  Sterimol/L: 24.9612 
 
 Surface and Volume Properties
  Accessible surface: 705.243  Positive charged surface: 408.262  Negative charged surface: 284.491  Volume: 386.125
  Hydrophobic surface: 590.605  Hydrophilic surface: 114.638
 
 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.