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VITASM-ZINC04815602

 MMsINC code: MMs03966391
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)=102.59 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: 0.164726  Sterimol/B1: 2.41577  Sterimol/B2: 6.27636  Sterimol/B3: 7.04434
  Sterimol/B4: 7.07648  Sterimol/L: 15.1772 
 
 Surface and Volume Properties
  Accessible surface: 688.375  Positive charged surface: 435.219  Negative charged surface: 251.804  Volume: 413.125
  Hydrophobic surface: 576.833  Hydrophilic surface: 111.542
 
 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.