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CHEMDIV-ZINC06811647

 MMsINC code: MMs01039387
Type: Neutral
Formula: C23H31NO2
SMILES:   O(CC)c1ccc(cc1)C(O)(C(CN1CCCC1)c1ccccc1)CC
InChI:   InChI=1/C23H31NO2/c1-3-23(25,20-12-14-21(15-13-20)26-4-2)22(18-24-16-8-9-17-24)19-10-6-5-7-11-19/h5-7,10-15,22,25H,3-4,8-9,16-18H2,1-2H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.21667  SlogP: 4.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113828  Sterimol/B1: 2.41554  Sterimol/B2: 3.80306  Sterimol/B3: 4.43425
  Sterimol/B4: 9.99299  Sterimol/L: 16.7677 
 
 Surface and Volume Properties
  Accessible surface: 635.877  Positive charged surface: 457.479  Negative charged surface: 178.398  Volume: 375
  Hydrophobic surface: 566.902  Hydrophilic surface: 68.975
 
 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


MMs01039388
CHEMDIV-ZINC06811647