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PUBCHEM-ZINC03738960

 MMsINC code: MMs03065595
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(CC)c1c(cccc1OC)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C20H22N2O2/c1-3-24-20-15(8-6-10-17(20)23-2)18-19-14(11-12-21-18)13-7-4-5-9-16(13)22-19/h4-10,18,21-22H,3,11-12H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.94794  SlogP: 3.90577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115003  Sterimol/B1: 2.23816  Sterimol/B2: 2.53661  Sterimol/B3: 5.51144
  Sterimol/B4: 7.8666  Sterimol/L: 16.2722 
 
 Surface and Volume Properties
  Accessible surface: 580.799  Positive charged surface: 414.771  Negative charged surface: 160.614  Volume: 324.75
  Hydrophobic surface: 514.659  Hydrophilic surface: 66.14
 
 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


MMs03065596
PUBCHEM-ZINC03738960