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IBS-ZINC02203028

 MMsINC code: MMs01801357
Type: Neutral
Formula: C29H34N2O
SMILES:   O(CCCCn1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccccc1
InChI:   InChI=1/C29H34N2O/c1-22(2)21-24-15-17-25(18-16-24)23(3)29-30-27-13-7-8-14-28(27)31(29)19-9-10-20-32-26-11-5-4-6-12-26/h4-8,11-18,22-23H,9-10,19-21H2,1-3H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.604 g/mol  logS: -7.80295  SlogP: 7.51217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129969  Sterimol/B1: 2.52307  Sterimol/B2: 3.29228  Sterimol/B3: 6.07507
  Sterimol/B4: 12.3549  Sterimol/L: 17.9638 
 
 Surface and Volume Properties
  Accessible surface: 789.871  Positive charged surface: 507.884  Negative charged surface: 281.986  Volume: 458.875
  Hydrophobic surface: 714.266  Hydrophilic surface: 75.605
 
 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.