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NIH-ZINC04118980

 MMsINC code: MMs02532506
Type: Neutral
Formula: C27H33N3O3
SMILES:   o1c(nc(CN2CCC(CC2)C(=O)NCc2ccccc2OC)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C27H33N3O3/c1-4-20-9-11-22(12-10-20)27-29-24(19(2)33-27)18-30-15-13-21(14-16-30)26(31)28-17-23-7-5-6-8-25(23)32-3/h5-12,21H,4,13-18H2,1-3H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.579 g/mol  logS: -6.51168  SlogP: 5.28219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700049  Sterimol/B1: 2.38101  Sterimol/B2: 3.76784  Sterimol/B3: 4.36828
  Sterimol/B4: 11.2594  Sterimol/L: 19.0035 
 
 Surface and Volume Properties
  Accessible surface: 810.216  Positive charged surface: 573.203  Negative charged surface: 237.012  Volume: 455.5
  Hydrophobic surface: 718.47  Hydrophilic surface: 91.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02532507
NIH-ZINC04118980