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PUBCHEM-ZINC03735567

 MMsINC code: MMs03063589
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(CC)c1cc2c3c([nH]c2cc1)C(NCC3)c1cc(OC)ccc1
InChI:   InChI=1/C20H22N2O2/c1-3-24-15-7-8-18-17(12-15)16-9-10-21-19(20(16)22-18)13-5-4-6-14(11-13)23-2/h4-8,11-12,19,21-22H,3,9-10H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.625 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: 0.0540128  Sterimol/B1: 3.74034  Sterimol/B2: 3.85677  Sterimol/B3: 4.00948
  Sterimol/B4: 7.2303  Sterimol/L: 18.0911 
 
 Surface and Volume Properties
  Accessible surface: 594.569  Positive charged surface: 432.99  Negative charged surface: 156.044  Volume: 324.125
  Hydrophobic surface: 517.44  Hydrophilic surface: 77.129
 
 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


MMs03063590
PUBCHEM-ZINC03735567