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PUBCHEM-ZINC03736580

 MMsINC code: MMs03064027
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C)c1ccc(cc1C)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C20H22N2O2/c1-12-10-13(4-7-18(12)24-3)19-20-15(8-9-21-19)16-11-14(23-2)5-6-17(16)22-20/h4-7,10-11,19,21-22H,8-9H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.7812  SlogP: 3.82409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12081  Sterimol/B1: 2.38667  Sterimol/B2: 2.93632  Sterimol/B3: 6.13242
  Sterimol/B4: 7.44501  Sterimol/L: 16.8968 
 
 Surface and Volume Properties
  Accessible surface: 595.126  Positive charged surface: 453.41  Negative charged surface: 136.228  Volume: 320.125
  Hydrophobic surface: 543.909  Hydrophilic surface: 51.217
 
 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


MMs03064028
PUBCHEM-ZINC03736580