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CHEMDIV-ZINC06753061

 MMsINC code: MMs01016220
Type: Neutral
Formula: C24H25N3O3
SMILES:   o1cccc1C(=O)NCCc1nc2c(n1CCOc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C24H25N3O3/c1-17-9-10-18(2)22(16-17)30-15-13-27-20-7-4-3-6-19(20)26-23(27)11-12-25-24(28)21-8-5-14-29-21/h3-10,14,16H,11-13,15H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.73659  SlogP: 4.56401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20453  Sterimol/B1: 1.969  Sterimol/B2: 3.71539  Sterimol/B3: 7.71766
  Sterimol/B4: 9.39117  Sterimol/L: 17.5303 
 
 Surface and Volume Properties
  Accessible surface: 726.243  Positive charged surface: 435.784  Negative charged surface: 290.459  Volume: 403.25
  Hydrophobic surface: 648.775  Hydrophilic surface: 77.468
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.