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PUBCHEM-ZINC03738235

 MMsINC code: MMs03065209
Type: Neutral
Formula: C22H26N2O
SMILES:   O(CC(C)C)c1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C22H26N2O/c1-14(2)13-25-17-7-5-16(6-8-17)21-22-18(10-11-23-21)19-12-15(3)4-9-20(19)24-22/h4-9,12,14,21,23-24H,10-11,13H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.77502  SlogP: 4.84169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842847  Sterimol/B1: 2.66121  Sterimol/B2: 2.75116  Sterimol/B3: 5.38449
  Sterimol/B4: 8.38283  Sterimol/L: 18.145 
 
 Surface and Volume Properties
  Accessible surface: 639.06  Positive charged surface: 434.079  Negative charged surface: 199.352  Volume: 353
  Hydrophobic surface: 561.513  Hydrophilic surface: 77.547
 
 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


MMs03065210
PUBCHEM-ZINC03738235