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PUBCHEM-ZINC00636229

 MMsINC code: MMs02717146
Type: Neutral
Formula: C23H21N3O2
SMILES:   O(C)c1ccc(cc1)C(NC(=O)c1ccccc1)Cc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H21N3O2/c1-28-18-13-11-16(12-14-18)21(26-23(27)17-7-3-2-4-8-17)15-22-24-19-9-5-6-10-20(19)25-22/h2-14,21H,15H2,1H3,(H,24,25)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -5.43018  SlogP: 4.38077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126322  Sterimol/B1: 3.16374  Sterimol/B2: 3.54209  Sterimol/B3: 4.73786
  Sterimol/B4: 8.73611  Sterimol/L: 17.9681 
 
 Surface and Volume Properties
  Accessible surface: 665.791  Positive charged surface: 406.442  Negative charged surface: 259.349  Volume: 364.75
  Hydrophobic surface: 594.171  Hydrophilic surface: 71.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.