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PUBCHEM-ZINC02073504

 MMsINC code: MMs02869592
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C(Nc1nccc(c1)C)c1cc(NC(=O)C(CC)c2ccccc2)ccc1
InChI:   InChI=1/C23H23N3O2/c1-3-20(17-8-5-4-6-9-17)23(28)25-19-11-7-10-18(15-19)22(27)26-21-14-16(2)12-13-24-21/h4-15,20H,3H2,1-2H3,(H,25,28)(H,24,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -5.63036  SlogP: 4.77462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310374  Sterimol/B1: 3.33339  Sterimol/B2: 4.36765  Sterimol/B3: 5.26233
  Sterimol/B4: 7.19601  Sterimol/L: 19.1229 
 
 Surface and Volume Properties
  Accessible surface: 684.037  Positive charged surface: 427.3  Negative charged surface: 256.737  Volume: 374.125
  Hydrophobic surface: 577.598  Hydrophilic surface: 106.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.