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AURORAFEINCHEMIE-ZINC01816656

 MMsINC code: MMs00449060
Type: Neutral
Formula: C23H29NO2
SMILES:   O(CCC)c1ccc(cc1)C(=O)C(CN1CCCCC1)c1ccccc1
InChI:   InChI=1/C23H29NO2/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/h3,5-6,9-14,22H,2,4,7-8,15-18H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -4.62512  SlogP: 4.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128916  Sterimol/B1: 3.51598  Sterimol/B2: 3.99584  Sterimol/B3: 5.98348
  Sterimol/B4: 7.59253  Sterimol/L: 18.4902 
 
 Surface and Volume Properties
  Accessible surface: 662.606  Positive charged surface: 458.995  Negative charged surface: 203.611  Volume: 374
  Hydrophobic surface: 611.339  Hydrophilic surface: 51.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00449061
AURORAFEINCHEMIE-ZINC01816656