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IBS-ZINC02285892

 MMsINC code: MMs01823885
Type: Neutral
Formula: C27H36N2O2
SMILES:   Oc1c(cc(cc1C(C)(C)C)CCC(=O)NCCc1c2c([nH]c1)cccc2)C(C)(C)C
InChI:   InChI=1/C27H36N2O2/c1-26(2,3)21-15-18(16-22(25(21)31)27(4,5)6)11-12-24(30)28-14-13-19-17-29-23-10-8-7-9-20(19)23/h7-10,15-17,29,31H,11-14H2,1-6H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.597 g/mol  logS: -6.64398  SlogP: 5.75994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336961  Sterimol/B1: 2.47069  Sterimol/B2: 3.3228  Sterimol/B3: 3.87751
  Sterimol/B4: 9.67822  Sterimol/L: 20.3587 
 
 Surface and Volume Properties
  Accessible surface: 780.494  Positive charged surface: 512.511  Negative charged surface: 262.571  Volume: 444.25
  Hydrophobic surface: 568.052  Hydrophilic surface: 212.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.