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NIH-ZINC05583248

 MMsINC code: MMs02536865
Type: Neutral
Formula: C22H30N2O3
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(Cc1cc(OC)c(OC)cc1)C
InChI:   InChI=1/C22H30N2O3/c1-17(15-18-9-10-21(26-3)22(16-18)27-4)23-11-13-24(14-12-23)19-7-5-6-8-20(19)25-2/h5-10,16-17H,11-15H2,1-4H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.493 g/mol  logS: -3.66674  SlogP: 3.46557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670773  Sterimol/B1: 2.2454  Sterimol/B2: 3.28424  Sterimol/B3: 3.94542
  Sterimol/B4: 10.0606  Sterimol/L: 17.4545 
 
 Surface and Volume Properties
  Accessible surface: 664.586  Positive charged surface: 528.301  Negative charged surface: 136.286  Volume: 379
  Hydrophobic surface: 612.796  Hydrophilic surface: 51.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02536866
NIH-ZINC05583248