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PUBCHEM-ZINC03737821

 MMsINC code: MMs03064899
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1cc(ccc1C1NCCc2c1[nH]c1c2cc(OCC)cc1)CC
InChI:   InChI=1/C22H26N2O2/c1-4-14-6-8-17(20(12-14)25-3)21-22-16(10-11-23-21)18-13-15(26-5-2)7-9-19(18)24-22/h6-9,12-13,21,23-24H,4-5,10-11H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.93708  SlogP: 4.46814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930086  Sterimol/B1: 2.98509  Sterimol/B2: 3.10548  Sterimol/B3: 6.3433
  Sterimol/B4: 7.34606  Sterimol/L: 18.9868 
 
 Surface and Volume Properties
  Accessible surface: 648.033  Positive charged surface: 474.079  Negative charged surface: 167.91  Volume: 359.625
  Hydrophobic surface: 566.465  Hydrophilic surface: 81.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03064900
PUBCHEM-ZINC03737821