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IBS-ZINC02204054

 MMsINC code: MMs01801712
Type: Neutral
Formula: C29H34N2O
SMILES:   O(CCCn1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C29H34N2O/c1-21(2)20-24-12-14-25(15-13-24)23(4)29-30-27-8-5-6-9-28(27)31(29)18-7-19-32-26-16-10-22(3)11-17-26/h5-6,8-17,21,23H,7,18-20H2,1-4H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.604 g/mol  logS: -8.0751  SlogP: 7.43049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561495  Sterimol/B1: 2.4925  Sterimol/B2: 3.18168  Sterimol/B3: 4.89744
  Sterimol/B4: 11.7312  Sterimol/L: 21.7341 
 
 Surface and Volume Properties
  Accessible surface: 804.541  Positive charged surface: 507.554  Negative charged surface: 296.987  Volume: 459.125
  Hydrophobic surface: 727.428  Hydrophilic surface: 77.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.