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IBS-ZINC02202105

 MMsINC code: MMs01800977
Type: Neutral
Formula: C28H32N2O
SMILES:   O(CCn1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C28H32N2O/c1-20(2)19-23-11-13-24(14-12-23)22(4)28-29-26-7-5-6-8-27(26)30(28)17-18-31-25-15-9-21(3)10-16-25/h5-16,20,22H,17-19H2,1-4H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.577 g/mol  logS: -7.87333  SlogP: 7.04039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595157  Sterimol/B1: 2.48448  Sterimol/B2: 3.35144  Sterimol/B3: 4.89586
  Sterimol/B4: 11.0803  Sterimol/L: 21.0529 
 
 Surface and Volume Properties
  Accessible surface: 771.383  Positive charged surface: 483.055  Negative charged surface: 288.328  Volume: 438.875
  Hydrophobic surface: 695.37  Hydrophilic surface: 76.013
 
 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.