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CHEMBRIDGE-ZINC04741304

 MMsINC code: MMs00782113
Type: Neutral
Formula: C24H25N3O3
SMILES:   O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NCCc2ccc(OC)cc2)C1
InChI:   InChI=1/C24H25N3O3/c1-29-19-7-3-16(4-8-19)11-12-25-24-26-15-21-22(27-24)13-18(14-23(21)28)17-5-9-20(30-2)10-6-17/h3-10,15,18H,11-14H2,1-2H3,(H,25,26,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.1923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.84362  SlogP: 4.06104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315803  Sterimol/B1: 3.62528  Sterimol/B2: 4.26792  Sterimol/B3: 4.70666
  Sterimol/B4: 4.81823  Sterimol/L: 24.7598 
 
 Surface and Volume Properties
  Accessible surface: 725.391  Positive charged surface: 523.006  Negative charged surface: 202.385  Volume: 396
  Hydrophobic surface: 610.456  Hydrophilic surface: 114.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.