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PUBCHEM-ZINC05033074

 MMsINC code: MMs03191149
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C\1N(c2ccc(cc2)C)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)CCC)cccc2
InChI:   InChI=1/C23H21N3O3/c1-3-12-25-14-16(18-6-4-5-7-20(18)25)13-19-21(27)24-23(29)26(22(19)28)17-10-8-15(2)9-11-17/h4-11,13-14H,3,12H2,1-2H3,(H,24,27,29)/b19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.71578  SlogP: 4.29252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447878  Sterimol/B1: 2.33489  Sterimol/B2: 2.63628  Sterimol/B3: 4.81359
  Sterimol/B4: 9.29629  Sterimol/L: 18.9926 
 
 Surface and Volume Properties
  Accessible surface: 662.959  Positive charged surface: 395.354  Negative charged surface: 262.873  Volume: 370.875
  Hydrophobic surface: 512.233  Hydrophilic surface: 150.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.