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ASINEX-ZINC04952044

 MMsINC code: MMs00411703
Type: Ionized
Formula: C24H35N2O4+
SMILES:   O(CC(O)CN1CC[NH+](CC1)CC(O)COc1ccccc1C)c1ccccc1C
InChI:   InChI=1/C24H34N2O4/c1-19-7-3-5-9-23(19)29-17-21(27)15-25-11-13-26(14-12-25)16-22(28)18-30-24-10-6-4-8-20(24)2/h3-10,21-22,27-28H,11-18H2,1-2H3/p+1/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.554 g/mol  logS: -3.11607  SlogP: 0.68354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294784  Sterimol/B1: 2.29798  Sterimol/B2: 2.6406  Sterimol/B3: 5.00971
  Sterimol/B4: 7.6493  Sterimol/L: 25.1514 
 
 Surface and Volume Properties
  Accessible surface: 774.395  Positive charged surface: 554.853  Negative charged surface: 219.542  Volume: 432.125
  Hydrophobic surface: 695.853  Hydrophilic surface: 78.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00411702
ASINEX-ZINC04952044