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COMGENEX-ZINC06683458

 MMsINC code: MMs01181631
Type: Neutral
Formula: C26H30N2O2
SMILES:   O1c2c(CC1)cccc2C(=O)N(CC1CCCCC1)Cc1n(c2c(c1)cccc2)C
InChI:   InChI=1/C26H30N2O2/c1-27-22(16-21-10-5-6-13-24(21)27)18-28(17-19-8-3-2-4-9-19)26(29)23-12-7-11-20-14-15-30-25(20)23/h5-7,10-13,16,19H,2-4,8-9,14-15,17-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=279.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.538 g/mol  logS: -5.93837  SlogP: 5.96147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217706  Sterimol/B1: 3.46916  Sterimol/B2: 3.69517  Sterimol/B3: 5.692
  Sterimol/B4: 7.81452  Sterimol/L: 14.9985 
 
 Surface and Volume Properties
  Accessible surface: 630.917  Positive charged surface: 449.247  Negative charged surface: 176.933  Volume: 402
  Hydrophobic surface: 590.413  Hydrophilic surface: 40.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.