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IBS-ZINC01237013

 MMsINC code: MMs01762861
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(CC)c1ccccc1\C=N\NC(=O)CCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C24H23N3O2/c1-2-29-23-14-8-3-9-18(23)17-25-26-24(28)15-16-27-21-12-6-4-10-19(21)20-11-5-7-13-22(20)27/h3-14,17H,2,15-16H2,1H3,(H,26,28)/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.85469  SlogP: 5  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100335  Sterimol/B1: 2.5105  Sterimol/B2: 5.94865  Sterimol/B3: 5.98313
  Sterimol/B4: 8.17759  Sterimol/L: 19.1247 
 
 Surface and Volume Properties
  Accessible surface: 690.232  Positive charged surface: 426.664  Negative charged surface: 253.094  Volume: 385.625
  Hydrophobic surface: 606.706  Hydrophilic surface: 83.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.