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IFLAB-ZINC04032876

 MMsINC code: MMs02008015
Type: Neutral
Formula: C24H22N2O3
SMILES:   O(C)c1cc2NC(=O)C(=Cc2cc1)CCNC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C24H22N2O3/c1-29-20-10-9-18-13-19(24(28)26-22(18)15-20)11-12-25-23(27)14-17-7-4-6-16-5-2-3-8-21(16)17/h2-10,13,15H,11-12,14H2,1H3,(H,25,27)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.451 g/mol  logS: -6.0369  SlogP: 3.93287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595318  Sterimol/B1: 2.24319  Sterimol/B2: 4.53445  Sterimol/B3: 5.34292
  Sterimol/B4: 5.75643  Sterimol/L: 20.7561 
 
 Surface and Volume Properties
  Accessible surface: 680.344  Positive charged surface: 429.41  Negative charged surface: 242.859  Volume: 376.125
  Hydrophobic surface: 569.643  Hydrophilic surface: 110.701
 
 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.