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CHEMBRIDGE-ZINC04517293

 MMsINC code: MMs00770595
Type: Neutral
Formula: C23H24N2O3
SMILES:   O(C)c1cc(NC2\C(=N\C3CCCCC3)\C(=O)c3c(cccc3)C2=O)ccc1
InChI:   InChI=1/C23H24N2O3/c1-28-17-11-7-10-16(14-17)25-21-20(24-15-8-3-2-4-9-15)22(26)18-12-5-6-13-19(18)23(21)27/h5-7,10-15,21,25H,2-4,8-9H2,1H3/b24-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -5.68198  SlogP: 4.3286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103226  Sterimol/B1: 2.36052  Sterimol/B2: 2.79255  Sterimol/B3: 5.40937
  Sterimol/B4: 9.45825  Sterimol/L: 17.486 
 
 Surface and Volume Properties
  Accessible surface: 661.573  Positive charged surface: 436.221  Negative charged surface: 225.352  Volume: 365.25
  Hydrophobic surface: 587.344  Hydrophilic surface: 74.229
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.