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VITASM-ZINC04731415

 MMsINC code: MMs03961341
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C1N(CC(=O)NCCOC)C(c2c1cccc2)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C23H25N3O3/c1-15-21(18-10-6-7-11-19(18)25(15)2)22-16-8-4-5-9-17(16)23(28)26(22)14-20(27)24-12-13-29-3/h4-11,22H,12-14H2,1-3H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.12783  SlogP: 3.24922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209168  Sterimol/B1: 2.09349  Sterimol/B2: 4.58754  Sterimol/B3: 7.64708
  Sterimol/B4: 8.31069  Sterimol/L: 15.934 
 
 Surface and Volume Properties
  Accessible surface: 677.933  Positive charged surface: 465.148  Negative charged surface: 211.433  Volume: 386.5
  Hydrophobic surface: 596.809  Hydrophilic surface: 81.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.