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PUBCHEM-ZINC03737554

 MMsINC code: MMs03064711
Type: Neutral
Formula: C22H26N2
SMILES:   [nH]1c2c(CCNC2c2cc(cc(c2)C)C(C)(C)C)c2c1cccc2
InChI:   InChI=1/C22H26N2/c1-14-11-15(13-16(12-14)22(2,3)4)20-21-18(9-10-23-20)17-7-5-6-8-19(17)24-21/h5-8,11-13,20,23-24H,9-10H2,1-4H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.464 g/mol  logS: -6.01347  SlogP: 5.10439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182306  Sterimol/B1: 2.26335  Sterimol/B2: 3.06881  Sterimol/B3: 7.18716
  Sterimol/B4: 7.56113  Sterimol/L: 15.3243 
 
 Surface and Volume Properties
  Accessible surface: 594.342  Positive charged surface: 394.981  Negative charged surface: 194.132  Volume: 340.125
  Hydrophobic surface: 516.304  Hydrophilic surface: 78.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03064712
PUBCHEM-ZINC03737554