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ASINEX-ZINC02294686

 MMsINC code: MMs00268013
Type: Neutral
Formula: C23H31NO2
SMILES:   O(CCC)c1ccc(cc1)C(O)C(CN1CCCCC1)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/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.09123  SlogP: 4.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115545  Sterimol/B1: 3.20179  Sterimol/B2: 5.5454  Sterimol/B3: 5.57107
  Sterimol/B4: 5.60478  Sterimol/L: 17.9929 
 
 Surface and Volume Properties
  Accessible surface: 659.046  Positive charged surface: 467.305  Negative charged surface: 191.741  Volume: 378.875
  Hydrophobic surface: 595.711  Hydrophilic surface: 63.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00268014
ASINEX-ZINC02294686