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PUBCHEM-ZINC03737539

 MMsINC code: MMs03064705
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C)c1cc(cc(c1)C)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C20H22N2O2/c1-12-8-13(10-15(9-12)24-3)19-20-16(6-7-21-19)17-11-14(23-2)4-5-18(17)22-20/h4-5,8-11,19,21-22H,6-7H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -4.09465  SlogP: 3.82409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148781  Sterimol/B1: 2.38473  Sterimol/B2: 2.67438  Sterimol/B3: 7.54657
  Sterimol/B4: 7.56751  Sterimol/L: 16.3504 
 
 Surface and Volume Properties
  Accessible surface: 598.13  Positive charged surface: 450.299  Negative charged surface: 142.343  Volume: 324
  Hydrophobic surface: 539.81  Hydrophilic surface: 58.32
 
 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


MMs03064706
PUBCHEM-ZINC03737539