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IFLAB-ZINC04032875

 MMsINC code: MMs02008014
Type: Neutral
Formula: C23H20N2O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CCNC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H20N2O3/c1-28-18-10-9-16-13-17(22(26)25-21(16)14-18)11-12-24-23(27)20-8-4-6-15-5-2-3-7-19(15)20/h2-10,13-14H,11-12H2,1H3,(H,24,27)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -5.97543  SlogP: 4.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388573  Sterimol/B1: 3.37253  Sterimol/B2: 3.93775  Sterimol/B3: 4.72288
  Sterimol/B4: 5.92507  Sterimol/L: 21.404 
 
 Surface and Volume Properties
  Accessible surface: 648.283  Positive charged surface: 395.356  Negative charged surface: 243.27  Volume: 359.625
  Hydrophobic surface: 543.615  Hydrophilic surface: 104.668
 
 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.