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PUBCHEM-ZINC04238682

 MMsINC code: MMs03106297
Type: Neutral
Formula: C24H25N5O2
SMILES:   O(C)c1cc(ccc1)CN1c2nc(ncc2N=C(CCc2ccccc2)C1=O)NCC
InChI:   InChI=1/C24H25N5O2/c1-3-25-24-26-15-21-22(28-24)29(16-18-10-7-11-19(14-18)31-2)23(30)20(27-21)13-12-17-8-5-4-6-9-17/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -5.55456  SlogP: 4.43547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769242  Sterimol/B1: 2.37644  Sterimol/B2: 3.70674  Sterimol/B3: 4.76535
  Sterimol/B4: 10.8792  Sterimol/L: 18.4705 
 
 Surface and Volume Properties
  Accessible surface: 732.649  Positive charged surface: 523.728  Negative charged surface: 208.921  Volume: 409
  Hydrophobic surface: 613.506  Hydrophilic surface: 119.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.