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IBS-ZINC02269018

 MMsINC code: MMs01819593
Type: Neutral
Formula: C25H24N2O3
SMILES:   o1c2c(nc1-c1cc(NC(=O)COc3ccc(cc3)C(CC)C)ccc1)cccc2
InChI:   InChI=1/C25H24N2O3/c1-3-17(2)18-11-13-21(14-12-18)29-16-24(28)26-20-8-6-7-19(15-20)25-27-22-9-4-5-10-23(22)30-25/h4-15,17H,3,16H2,1-2H3,(H,26,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -8.76694  SlogP: 6.0258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185483  Sterimol/B1: 2.53104  Sterimol/B2: 4.68298  Sterimol/B3: 4.95665
  Sterimol/B4: 7.80782  Sterimol/L: 21.896 
 
 Surface and Volume Properties
  Accessible surface: 725.745  Positive charged surface: 445.34  Negative charged surface: 280.405  Volume: 397.875
  Hydrophobic surface: 595.655  Hydrophilic surface: 130.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.