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PUBCHEM-ZINC01651453

 MMsINC code: MMs02817798
Type: Neutral
Formula: C22H26N2O2
SMILES:   O(C)c1cc2CCc3c(n(c4c3cc(OC)cc4)CCN(C)C)-c2cc1
InChI:   InChI=1/C22H26N2O2/c1-23(2)11-12-24-21-10-7-17(26-4)14-20(21)19-8-5-15-13-16(25-3)6-9-18(15)22(19)24/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.49497  SlogP: 4.25204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453245  Sterimol/B1: 2.35032  Sterimol/B2: 2.42634  Sterimol/B3: 4.10699
  Sterimol/B4: 10.3697  Sterimol/L: 18.2115 
 
 Surface and Volume Properties
  Accessible surface: 621.607  Positive charged surface: 493.17  Negative charged surface: 123.259  Volume: 360
  Hydrophobic surface: 593.578  Hydrophilic surface: 28.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02817799
PUBCHEM-ZINC01651453