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CHEMDIV-ZINC05056526

 MMsINC code: MMs00984644
Type: Neutral
Formula: C26H31N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCCc2ccccc2)c1C)-c1cc(ccc1)C
InChI:   InChI=1/C26H31N3O2/c1-19-8-6-11-22(16-19)26-28-24(20(2)31-26)18-29-15-7-12-23(17-29)25(30)27-14-13-21-9-4-3-5-10-21/h3-6,8-11,16,23H,7,12-15,17-18H2,1-2H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -6.00755  SlogP: 4.79571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308997  Sterimol/B1: 2.71623  Sterimol/B2: 4.80833  Sterimol/B3: 5.00729
  Sterimol/B4: 6.31118  Sterimol/L: 24.5728 
 
 Surface and Volume Properties
  Accessible surface: 777.488  Positive charged surface: 507.759  Negative charged surface: 269.729  Volume: 428
  Hydrophobic surface: 703.352  Hydrophilic surface: 74.136
 
 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


MMs00984645
CHEMDIV-ZINC05056526