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ASINEX-ZINC00783069

 MMsINC code: MMs00162007
Type: Neutral
Formula: C21H26N2O3
SMILES:   O(C)c1c(cccc1OC)C(=O)N1CCN(CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C21H26N2O3/c1-16-6-4-7-17(14-16)15-22-10-12-23(13-11-22)21(24)18-8-5-9-19(25-2)20(18)26-3/h4-9,14H,10-13,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.45 g/mol  logS: -3.81433  SlogP: 3.23662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615497  Sterimol/B1: 3.01755  Sterimol/B2: 3.95012  Sterimol/B3: 3.95258
  Sterimol/B4: 6.58591  Sterimol/L: 18.3888 
 
 Surface and Volume Properties
  Accessible surface: 630.643  Positive charged surface: 468.376  Negative charged surface: 162.267  Volume: 356
  Hydrophobic surface: 582.219  Hydrophilic surface: 48.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00162008
ASINEX-ZINC00783069