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CHEMDIV-ZINC03647674

 MMsINC code: MMs00913671
Type: Neutral
Formula: C25H25N3O3
SMILES:   o1c2cccnc2nc1-c1cc(NC(=O)COc2ccc(cc2)C(CC)C)c(cc1)C
InChI:   InChI=1/C25H25N3O3/c1-4-16(2)18-9-11-20(12-10-18)30-15-23(29)27-21-14-19(8-7-17(21)3)25-28-24-22(31-25)6-5-13-26-24/h5-14,16H,4,15H2,1-3H3,(H,27,29)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.493 g/mol  logS: -9.37889  SlogP: 5.72922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156903  Sterimol/B1: 2.55685  Sterimol/B2: 4.24575  Sterimol/B3: 6.52573
  Sterimol/B4: 7.30972  Sterimol/L: 22.0679 
 
 Surface and Volume Properties
  Accessible surface: 737.899  Positive charged surface: 476.511  Negative charged surface: 261.387  Volume: 406.125
  Hydrophobic surface: 593.776  Hydrophilic surface: 144.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.