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ASINEX-ZINC01366763

 MMsINC code: MMs00249183
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1CCCC1CN(C(=O)c1ccccc1)CC1=Cc2cc(OC)ccc2NC1=O
InChI:   InChI=1/C23H24N2O4/c1-28-19-9-10-21-17(13-19)12-18(22(26)24-21)14-25(15-20-8-5-11-29-20)23(27)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,20H,5,8,11,14-15H2,1H3,(H,24,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -4.80466  SlogP: 3.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684286  Sterimol/B1: 3.3716  Sterimol/B2: 4.1643  Sterimol/B3: 6.21575
  Sterimol/B4: 6.51259  Sterimol/L: 17.1793 
 
 Surface and Volume Properties
  Accessible surface: 647.727  Positive charged surface: 445.907  Negative charged surface: 201.82  Volume: 374.5
  Hydrophobic surface: 554.311  Hydrophilic surface: 93.416
 
 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: no related molecules available.