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VITASM-ZINC04735524

 MMsINC code: MMs03962068
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(CC(=O)NCCOC)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H23N3O3/c1-14-20(17-9-5-6-10-18(17)24-14)21-15-7-3-4-8-16(15)22(27)25(21)13-19(26)23-11-12-28-2/h3-10,21,24H,11-13H2,1-2H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.23382  SlogP: 2.87962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245204  Sterimol/B1: 1.969  Sterimol/B2: 3.31963  Sterimol/B3: 7.28554
  Sterimol/B4: 8.44909  Sterimol/L: 16.5456 
 
 Surface and Volume Properties
  Accessible surface: 628.749  Positive charged surface: 442.872  Negative charged surface: 185.026  Volume: 365
  Hydrophobic surface: 532.253  Hydrophilic surface: 96.496
 
 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.