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IBS-ZINC04350944

 MMsINC code: MMs01885486
Type: Neutral
Formula: C25H30N2
SMILES:   [nH]1c/2c(CCC\C\2=N/c2ccc(cc2)C(C)C)c2cc(ccc12)C(C)(C)C
InChI:   InChI=1/C25H30N2/c1-16(2)17-9-12-19(13-10-17)26-23-8-6-7-20-21-15-18(25(3,4)5)11-14-22(21)27-24(20)23/h9-16,27H,6-8H2,1-5H3/b26-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.529 g/mol  logS: -7.84274  SlogP: 7.04587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329252  Sterimol/B1: 2.55176  Sterimol/B2: 4.31179  Sterimol/B3: 4.68485
  Sterimol/B4: 5.10514  Sterimol/L: 20.4613 
 
 Surface and Volume Properties
  Accessible surface: 672.73  Positive charged surface: 447.099  Negative charged surface: 220.046  Volume: 386.75
  Hydrophobic surface: 539.841  Hydrophilic surface: 132.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.