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IBS-ZINC00211979

 MMsINC code: MMs01732723
Type: Neutral
Formula: C19H20N2O2
SMILES:   O(CC)c1cc(ccc1O)C1NCCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C19H20N2O2/c1-2-23-17-11-12(7-8-16(17)22)18-19-14(9-10-20-18)13-5-3-4-6-15(13)21-19/h3-8,11,18,20-22H,2,9-10H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -3.53561  SlogP: 3.60277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158475  Sterimol/B1: 2.524  Sterimol/B2: 4.09994  Sterimol/B3: 6.36776
  Sterimol/B4: 6.99283  Sterimol/L: 15.4314 
 
 Surface and Volume Properties
  Accessible surface: 564.259  Positive charged surface: 389.186  Negative charged surface: 169.655  Volume: 303.5
  Hydrophobic surface: 452.054  Hydrophilic surface: 112.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01732724
IBS-ZINC00211979