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ASINEX-ZINC00206670

 MMsINC code: MMs00092244
Type: Neutral
Formula: C20H21NO3
SMILES:   O1c2c(cccc2)C(c2c1cccc2)C(OC1CCN(CC1)C)=O
InChI:   InChI=1/C20H21NO3/c1-21-12-10-14(11-13-21)23-20(22)19-15-6-2-4-8-17(15)24-18-9-5-3-7-16(18)19/h2-9,14,19H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.392 g/mol  logS: -4.46976  SlogP: 3.5616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118006  Sterimol/B1: 2.94787  Sterimol/B2: 4.70268  Sterimol/B3: 5.22814
  Sterimol/B4: 6.77028  Sterimol/L: 15.3088 
 
 Surface and Volume Properties
  Accessible surface: 577.199  Positive charged surface: 404.751  Negative charged surface: 172.447  Volume: 317.375
  Hydrophobic surface: 555.833  Hydrophilic surface: 21.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00092245
ASINEX-ZINC00206670