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VITASM-ZINC04734676

 MMsINC code: MMs03961794
Type: Neutral
Formula: C24H25N3O3
SMILES:   O1CCN(CC1)C(=O)CN1C(c2c(cccc2)C1=O)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C24H25N3O3/c1-16-22(19-9-5-6-10-20(19)25(16)2)23-17-7-3-4-8-18(17)24(29)27(23)15-21(28)26-11-13-30-14-12-26/h3-10,23H,11-15H2,1-2H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -4.17068  SlogP: 3.34542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269816  Sterimol/B1: 2.03209  Sterimol/B2: 4.58793  Sterimol/B3: 7.9582
  Sterimol/B4: 8.5393  Sterimol/L: 14.3566 
 
 Surface and Volume Properties
  Accessible surface: 659.811  Positive charged surface: 444.001  Negative charged surface: 214.458  Volume: 391.5
  Hydrophobic surface: 590.875  Hydrophilic surface: 68.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.