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IBS-ZINC02254264

 MMsINC code: MMs01816012
Type: Neutral
Formula: C28H28N2O2
SMILES:   O(C)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)CN2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C28H28N2O2/c1-20-28(27(31)19-29-15-14-22-10-6-7-11-23(22)18-29)25-16-24(32-2)12-13-26(25)30(20)17-21-8-4-3-5-9-21/h3-13,16H,14-15,17-19H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.544 g/mol  logS: -5.85503  SlogP: 5.78039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0760236  Sterimol/B1: 2.72257  Sterimol/B2: 3.24232  Sterimol/B3: 5.30893
  Sterimol/B4: 10.7648  Sterimol/L: 18.8097 
 
 Surface and Volume Properties
  Accessible surface: 720.075  Positive charged surface: 460.143  Negative charged surface: 254.397  Volume: 433.125
  Hydrophobic surface: 671.281  Hydrophilic surface: 48.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01816013
IBS-ZINC02254264