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ASINEX-ZINC00174790

 MMsINC code: MMs00084444
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C)c1cc2CCN(C3Cc4c(-c(c23)c1O)c(OC)ccc4)C
InChI:   InChI=1/C19H21NO3/c1-20-8-7-12-10-15(23-3)19(21)18-16(12)13(20)9-11-5-4-6-14(22-2)17(11)18/h4-6,10,13,21H,7-9H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -3.78926  SlogP: 3.25694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539017  Sterimol/B1: 2.78908  Sterimol/B2: 3.04952  Sterimol/B3: 3.21834
  Sterimol/B4: 10.3052  Sterimol/L: 12.8292 
 
 Surface and Volume Properties
  Accessible surface: 525.727  Positive charged surface: 425.272  Negative charged surface: 91.6573  Volume: 301.625
  Hydrophobic surface: 491.862  Hydrophilic surface: 33.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00084445
ASINEX-ZINC00174790