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CHEMDIV-ZINC06917867

 MMsINC code: MMs01062058
Type: Neutral
Formula: C28H29N3O
SMILES:   O=C(NCCC(C)C)c1cc2nc(c(nc2cc1)-c1cc(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C28H29N3O/c1-18(2)13-14-29-28(32)23-11-12-24-25(17-23)31-27(22-10-6-8-20(4)16-22)26(30-24)21-9-5-7-19(3)15-21/h5-12,15-18H,13-14H2,1-4H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.56 g/mol  logS: -8.12783  SlogP: 6.35654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185096  Sterimol/B1: 2.05548  Sterimol/B2: 2.86358  Sterimol/B3: 3.60157
  Sterimol/B4: 11.7676  Sterimol/L: 20.8853 
 
 Surface and Volume Properties
  Accessible surface: 770.618  Positive charged surface: 483.843  Negative charged surface: 281.702  Volume: 435.5
  Hydrophobic surface: 646.107  Hydrophilic surface: 124.511
 
 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.