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OAKWOOD-ZINC04244736

 MMsINC code: MMs02549440
Type: Neutral
Formula: C21H30N2O
SMILES:   Oc1c(cc(cc1C(C)(C)C)CNCc1ccncc1)C(C)(C)C
InChI:   InChI=1/C21H30N2O/c1-20(2,3)17-11-16(12-18(19(17)24)21(4,5)6)14-23-13-15-7-9-22-10-8-15/h7-12,23-24H,13-14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.484 g/mol  logS: -4.68545  SlogP: 5.2048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120387  Sterimol/B1: 2.43197  Sterimol/B2: 3.5695  Sterimol/B3: 3.9558
  Sterimol/B4: 9.76385  Sterimol/L: 14.558 
 
 Surface and Volume Properties
  Accessible surface: 635.004  Positive charged surface: 460.03  Negative charged surface: 174.975  Volume: 353.375
  Hydrophobic surface: 479.441  Hydrophilic surface: 155.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs02549441
OAKWOOD-ZINC04244736