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IBS-ZINC02104820

 MMsINC code: MMs01785977
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1cc2c(cc1O)CCN(CC(=O)c1c3c([nH]c1C)cccc3)C2C
InChI:   InChI=1/C22H24N2O3/c1-13-22(16-6-4-5-7-18(16)23-13)20(26)12-24-9-8-15-10-19(25)21(27-3)11-17(15)14(24)2/h4-7,10-11,14,23,25H,8-9,12H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.15838  SlogP: 4.08799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618592  Sterimol/B1: 2.20801  Sterimol/B2: 2.45602  Sterimol/B3: 4.6943
  Sterimol/B4: 7.70068  Sterimol/L: 17.4508 
 
 Surface and Volume Properties
  Accessible surface: 623.064  Positive charged surface: 411.83  Negative charged surface: 206.014  Volume: 356.875
  Hydrophobic surface: 496.102  Hydrophilic surface: 126.962
 
 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


MMs01785978
IBS-ZINC02104820