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PUBCHEM-ZINC06390910

 MMsINC code: MMs03702653
Type: Neutral
Formula: C25H23N3O3
SMILES:   O\1c2c(C=C(C(=O)Nc3cc(C)c(cc3)C)/C/1=N\c1ccccc1)c(cnc2C)CO
InChI:   InChI=1/C25H23N3O3/c1-15-9-10-20(11-16(15)2)27-24(30)22-12-21-18(14-29)13-26-17(3)23(21)31-25(22)28-19-7-5-4-6-8-19/h4-13,29H,14H2,1-3H3,(H,27,30)/b28-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.46976  SlogP: 4.91026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766983  Sterimol/B1: 3.23  Sterimol/B2: 4.90771  Sterimol/B3: 5.60921
  Sterimol/B4: 6.45839  Sterimol/L: 17.0989 
 
 Surface and Volume Properties
  Accessible surface: 647.901  Positive charged surface: 428.156  Negative charged surface: 219.745  Volume: 394.875
  Hydrophobic surface: 532.446  Hydrophilic surface: 115.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.