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CHEMDIV-ZINC05613090

 MMsINC code: MMs00996894
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C1C(=CC2(Nc3c4c(nc(cc4N2)C)c(cc3C)C)C=C1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C26H33N3O/c1-14-10-15(2)22-20-19(11-16(3)27-21(14)20)28-26(29-22)12-17(24(4,5)6)23(30)18(13-26)25(7,8)9/h10-13,28-29H,1-9H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -7.02252  SlogP: 6.22146  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.296322  Sterimol/B1: 4.70755  Sterimol/B2: 5.46332  Sterimol/B3: 5.57861
  Sterimol/B4: 6.78214  Sterimol/L: 15.3232 
 
 Surface and Volume Properties
  Accessible surface: 679.873  Positive charged surface: 462.628  Negative charged surface: 214.308  Volume: 419.875
  Hydrophobic surface: 529.492  Hydrophilic surface: 150.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.