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PUBCHEM-ZINC03738333

 MMsINC code: MMs03065291
Type: Neutral
Formula: C22H26N2O
SMILES:   O(CCC(C)C)c1cc(ccc1)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C22H26N2O/c1-15(2)11-13-25-17-7-5-6-16(14-17)21-22-19(10-12-23-21)18-8-3-4-9-20(18)24-22/h3-9,14-15,21,23-24H,10-13H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -5.12977  SlogP: 4.92337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487704  Sterimol/B1: 3.9817  Sterimol/B2: 4.00245  Sterimol/B3: 4.70058
  Sterimol/B4: 6.70268  Sterimol/L: 18.4781 
 
 Surface and Volume Properties
  Accessible surface: 632.708  Positive charged surface: 438.486  Negative charged surface: 188.497  Volume: 350.125
  Hydrophobic surface: 549.721  Hydrophilic surface: 82.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03065292
PUBCHEM-ZINC03738333