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CHEMBLOCK-ZINC03736293

 MMsINC code: MMs00540369
Type: Neutral
Formula: C20H22N2O3
SMILES:   O(C)c1cc(ccc1OC)C1NCCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C20H22N2O3/c1-23-13-5-6-16-15(11-13)14-8-9-21-19(20(14)22-16)12-4-7-17(24-2)18(10-12)25-3/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)=96.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -3.67111  SlogP: 3.52427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166694  Sterimol/B1: 2.3544  Sterimol/B2: 4.07608  Sterimol/B3: 5.47652
  Sterimol/B4: 8.00413  Sterimol/L: 16.8639 
 
 Surface and Volume Properties
  Accessible surface: 608.458  Positive charged surface: 479.784  Negative charged surface: 122.446  Volume: 330.5
  Hydrophobic surface: 545.249  Hydrophilic surface: 63.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00540370
CHEMBLOCK-ZINC03736293