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CHEMDIV-ZINC04922353

 MMsINC code: MMs00968043
Type: Neutral
Formula: C22H24N2
SMILES:   n1c2c(CCCC2)c(Nc2ccc(cc2)C(C)C)c2c1cccc2
InChI:   InChI=1/C22H24N2/c1-15(2)16-11-13-17(14-12-16)23-22-18-7-3-5-9-20(18)24-21-10-6-4-8-19(21)22/h3,5,7,9,11-15H,4,6,8,10H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.448 g/mol  logS: -6.18691  SlogP: 5.98054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148099  Sterimol/B1: 2.59018  Sterimol/B2: 3.94162  Sterimol/B3: 5.67262
  Sterimol/B4: 8.25186  Sterimol/L: 14.2117 
 
 Surface and Volume Properties
  Accessible surface: 586.266  Positive charged surface: 396.411  Negative charged surface: 187.884  Volume: 334.75
  Hydrophobic surface: 516.92  Hydrophilic surface: 69.346
 
 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.