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ASINEX-ZINC02294686

 MMsINC code: MMs00268014
Type: Ionized
Formula: C23H32NO2+
SMILES:   O(CCC)c1ccc(cc1)C(O)C(C[NH+]1CCCCC1)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-2-17-26-21-13-11-20(12-14-21)23(25)22(19-9-5-3-6-10-19)18-24-15-7-4-8-16-24/h3,5-6,9-14,22-23,25H,2,4,7-8,15-18H2,1H3/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.06684  SlogP: 3.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979059  Sterimol/B1: 3.25642  Sterimol/B2: 5.06023  Sterimol/B3: 5.22986
  Sterimol/B4: 5.8069  Sterimol/L: 18.4557 
 
 Surface and Volume Properties
  Accessible surface: 671.03  Positive charged surface: 489.597  Negative charged surface: 181.432  Volume: 385.625
  Hydrophobic surface: 600.352  Hydrophilic surface: 70.678
 
 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:


MMs00268013
ASINEX-ZINC02294686