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IBS-ZINC04090889

 MMsINC code: MMs01880720
Type: Neutral
Formula: C27H28N2O2
SMILES:   O=C1N(CC(=O)N(C1c1ccc(cc1)C(C)C)c1ccccc1)c1c(cccc1C)C
InChI:   InChI=1/C27H28N2O2/c1-18(2)21-13-15-22(16-14-21)26-27(31)28(25-19(3)9-8-10-20(25)4)17-24(30)29(26)23-11-6-5-7-12-23/h5-16,18,26H,17H2,1-4H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.533 g/mol  logS: -7.11346  SlogP: 5.64344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108898  Sterimol/B1: 3.84643  Sterimol/B2: 4.52238  Sterimol/B3: 6.46911
  Sterimol/B4: 7.1542  Sterimol/L: 15.9443 
 
 Surface and Volume Properties
  Accessible surface: 677.385  Positive charged surface: 405.183  Negative charged surface: 272.202  Volume: 422.125
  Hydrophobic surface: 582.71  Hydrophilic surface: 94.675
 
 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.