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PUBCHEM-ZINC05394170

 MMsINC code: MMs03256729
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C(=O)c1c2n(Cc3ccccc3)c(C)c(c2ccc1)C)CCN(C)C
InChI:   InChI=1/C22H26N2O2/c1-16-17(2)24(15-18-9-6-5-7-10-18)21-19(16)11-8-12-20(21)22(25)26-14-13-23(3)4/h5-12H,13-15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.09017  SlogP: 4.29124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101398  Sterimol/B1: 3.02521  Sterimol/B2: 4.41332  Sterimol/B3: 4.74452
  Sterimol/B4: 8.04201  Sterimol/L: 14.9496 
 
 Surface and Volume Properties
  Accessible surface: 606.514  Positive charged surface: 407.031  Negative charged surface: 194.378  Volume: 366.875
  Hydrophobic surface: 565.881  Hydrophilic surface: 40.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03256730
PUBCHEM-ZINC05394170