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CHEMDIV-ZINC06772219

 MMsINC code: MMs01019820
Type: Neutral
Formula: C26H31N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCc2ccc(cc2)C)c1C)-c1cc(ccc1)C
InChI:   InChI=1/C26H31N3O2/c1-18-9-11-21(12-10-18)15-27-25(30)23-8-5-13-29(16-23)17-24-20(3)31-26(28-24)22-7-4-6-19(2)14-22/h4,6-7,9-12,14,23H,5,8,13,15-17H2,1-3H3,(H,27,30)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -6.42  SlogP: 5.32806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513965  Sterimol/B1: 2.54504  Sterimol/B2: 2.56386  Sterimol/B3: 5.36349
  Sterimol/B4: 7.46829  Sterimol/L: 23.8957 
 
 Surface and Volume Properties
  Accessible surface: 786.673  Positive charged surface: 517.202  Negative charged surface: 269.471  Volume: 429.625
  Hydrophobic surface: 715.2  Hydrophilic surface: 71.473
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01019821
CHEMDIV-ZINC06772219