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PUBCHEM-ZINC06625529

 MMsINC code: MMs03827780
Type: Neutral
Formula: C21H21N3O3
SMILES:   OCC(NC(=O)C(C)c1ccccc1)C(=O)Nc1cc2c(nccc2)cc1
InChI:   InChI=1/C21H21N3O3/c1-14(15-6-3-2-4-7-15)20(26)24-19(13-25)21(27)23-17-9-10-18-16(12-17)8-5-11-22-18/h2-12,14,19,25H,13H2,1H3,(H,23,27)(H,24,26)/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -4.17668  SlogP: 2.4541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434303  Sterimol/B1: 2.40617  Sterimol/B2: 3.18821  Sterimol/B3: 5.14995
  Sterimol/B4: 7.10519  Sterimol/L: 19.7906 
 
 Surface and Volume Properties
  Accessible surface: 647.124  Positive charged surface: 404.987  Negative charged surface: 237.203  Volume: 349
  Hydrophobic surface: 505.152  Hydrophilic surface: 141.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.