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ASINEX-ZINC01771294

 MMsINC code: MMs00256650
Type: Ionized
Formula: C25H29N2O4+
SMILES:   O1CC[NH+](CC1)CCN1C(C(C(=O)c2ccc(cc2)C)=C(O)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O4/c1-17-3-7-19(8-4-17)22-21(23(28)20-9-5-18(2)6-10-20)24(29)25(30)27(22)12-11-26-13-15-31-16-14-26/h3-10,22,29H,11-16H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.517 g/mol  logS: -4.97542  SlogP: 1.89234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171655  Sterimol/B1: 1.97343  Sterimol/B2: 3.44127  Sterimol/B3: 5.91164
  Sterimol/B4: 10.1853  Sterimol/L: 17.9144 
 
 Surface and Volume Properties
  Accessible surface: 710.817  Positive charged surface: 496.881  Negative charged surface: 213.936  Volume: 420
  Hydrophobic surface: 566.189  Hydrophilic surface: 144.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00256645
ASINEX-ZINC01771294