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CHEMBRIDGE-ZINC01200881

 MMsINC code: MMs00686624
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)Cc1ccc(cc1)CC
InChI:   InChI=1/C22H30N2O2/c1-4-18-5-7-19(8-6-18)16-23-11-13-24(14-12-23)17-20-9-10-21(25-2)15-22(20)26-3/h5-10,15H,4,11-14,16-17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -4.16086  SlogP: 4.11677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719541  Sterimol/B1: 3.50767  Sterimol/B2: 4.40726  Sterimol/B3: 4.57624
  Sterimol/B4: 7.28895  Sterimol/L: 17.5987 
 
 Surface and Volume Properties
  Accessible surface: 670.697  Positive charged surface: 537.703  Negative charged surface: 132.994  Volume: 374.25
  Hydrophobic surface: 623.037  Hydrophilic surface: 47.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00686625
CHEMBRIDGE-ZINC01200881