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PUBCHEM-ZINC03738575

 MMsINC code: MMs03065417
Type: Neutral
Formula: C19H20N2O3
SMILES:   O(C)c1cc(ccc1O)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C19H20N2O3/c1-23-12-4-5-15-14(10-12)13-7-8-20-18(19(13)21-15)11-3-6-16(22)17(9-11)24-2/h3-6,9-10,18,20-22H,7-8H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -3.25878  SlogP: 3.22127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120151  Sterimol/B1: 2.75698  Sterimol/B2: 4.12459  Sterimol/B3: 4.4465
  Sterimol/B4: 7.65314  Sterimol/L: 16.0176 
 
 Surface and Volume Properties
  Accessible surface: 575.716  Positive charged surface: 425.153  Negative charged surface: 144.335  Volume: 312.125
  Hydrophobic surface: 475.813  Hydrophilic surface: 99.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03065418
PUBCHEM-ZINC03738575