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OTAVA-ZINC04423745

 MMsINC code: MMs02583927
Type: Neutral
Formula: C24H30N2O2
SMILES:   O(CC(C)C)c1cc2c(nc(C)c(CN(Cc3ccccc3)CC)c2O)cc1
InChI:   InChI=1/C24H30N2O2/c1-5-26(14-19-9-7-6-8-10-19)15-22-18(4)25-23-12-11-20(28-16-17(2)3)13-21(23)24(22)27/h6-13,17H,5,14-16H2,1-4H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.516 g/mol  logS: -4.67255  SlogP: 5.83852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115769  Sterimol/B1: 2.20192  Sterimol/B2: 4.76548  Sterimol/B3: 6.63967
  Sterimol/B4: 7.62951  Sterimol/L: 18.9424 
 
 Surface and Volume Properties
  Accessible surface: 681.322  Positive charged surface: 449.877  Negative charged surface: 227.535  Volume: 395.25
  Hydrophobic surface: 566.068  Hydrophilic surface: 115.254
 
 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


MMs02583928
OTAVA-ZINC04423745