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CHEMDIV-ZINC04757627

 MMsINC code: MMs00947436
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(C)c1ccc(cc1)CCC(=O)Nc1cc2c(nc(N3CCC(CC3)C)cc2C)cc1
InChI:   InChI=1/C26H31N3O2/c1-18-12-14-29(15-13-18)25-16-19(2)23-17-21(7-10-24(23)28-25)27-26(30)11-6-20-4-8-22(31-3)9-5-20/h4-5,7-10,16-18H,6,11-15H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -5.91914  SlogP: 5.35939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020381  Sterimol/B1: 2.2608  Sterimol/B2: 2.64186  Sterimol/B3: 4.08044
  Sterimol/B4: 7.50077  Sterimol/L: 25.3876 
 
 Surface and Volume Properties
  Accessible surface: 750.179  Positive charged surface: 541.719  Negative charged surface: 203.79  Volume: 425.875
  Hydrophobic surface: 652.829  Hydrophilic surface: 97.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.