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VITASM-ZINC04815603

 MMsINC code: MMs03966392
Type: Neutral
Formula: C26H29N3O2
SMILES:   O=C1N(CC(=O)N2CC(CC(C2)C)C)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H29N3O2/c1-16-12-17(2)14-28(13-16)23(30)15-29-25(19-8-4-5-9-20(19)26(29)31)24-18(3)27-22-11-7-6-10-21(22)24/h4-11,16-17,25,27H,12-15H2,1-3H3/t16-,17-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.14288  SlogP: 4.62152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267693  Sterimol/B1: 2.15969  Sterimol/B2: 5.46613  Sterimol/B3: 5.58264
  Sterimol/B4: 8.44629  Sterimol/L: 15.928 
 
 Surface and Volume Properties
  Accessible surface: 661.629  Positive charged surface: 443.072  Negative charged surface: 217.707  Volume: 415.125
  Hydrophobic surface: 558.041  Hydrophilic surface: 103.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.