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CHEMDIV-ZINC02926186

 MMsINC code: MMs00892450
Type: Neutral
Formula: C25H25N3O3
SMILES:   O(Cc1ccccc1)c1ccc(-n2c3c(nc2)cc(cc3)C(=O)NCCCOC)cc1
InChI:   InChI=1/C25H25N3O3/c1-30-15-5-14-26-25(29)20-8-13-24-23(16-20)27-18-28(24)21-9-11-22(12-10-21)31-17-19-6-3-2-4-7-19/h2-4,6-13,16,18H,5,14-15,17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -5.83127  SlogP: 4.6372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157416  Sterimol/B1: 2.56836  Sterimol/B2: 3.19296  Sterimol/B3: 3.30929
  Sterimol/B4: 9.91352  Sterimol/L: 23.9358 
 
 Surface and Volume Properties
  Accessible surface: 758.985  Positive charged surface: 499.131  Negative charged surface: 259.854  Volume: 410.75
  Hydrophobic surface: 669.419  Hydrophilic surface: 89.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.