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ASINEX-ZINC04094323

 MMsINC code: MMs00303076
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(C)c1cc(OC)ccc1CN1CCN(CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C21H28N2O2/c1-17-5-4-6-18(13-17)15-22-9-11-23(12-10-22)16-19-7-8-20(24-2)14-21(19)25-3/h4-8,13-14H,9-12,15-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.64564  SlogP: 3.86282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104325  Sterimol/B1: 2.62743  Sterimol/B2: 2.94863  Sterimol/B3: 5.20985
  Sterimol/B4: 8.36869  Sterimol/L: 15.8027 
 
 Surface and Volume Properties
  Accessible surface: 646.104  Positive charged surface: 509.641  Negative charged surface: 136.463  Volume: 358.375
  Hydrophobic surface: 622.361  Hydrophilic surface: 23.743
 
 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


MMs00303077
ASINEX-ZINC04094323