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ASINEX-ZINC01829743

 MMsINC code: MMs00258849
Type: Ionized
Formula: C23H32NO2+
SMILES:   O(CCCC)c1ccc(cc1)C(O)C(C[NH+]1CCCC1)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-2-3-17-26-21-13-11-20(12-14-21)23(25)22(18-24-15-7-8-16-24)19-9-5-4-6-10-19/h4-6,9-14,22-23,25H,2-3,7-8,15-18H2,1H3/p+1/t22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.38029  SlogP: 3.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737199  Sterimol/B1: 3.85344  Sterimol/B2: 4.27617  Sterimol/B3: 4.92299
  Sterimol/B4: 5.86974  Sterimol/L: 19.7506 
 
 Surface and Volume Properties
  Accessible surface: 695.39  Positive charged surface: 509.307  Negative charged surface: 186.084  Volume: 387.5
  Hydrophobic surface: 619.774  Hydrophilic surface: 75.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00258848
ASINEX-ZINC01829743