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IBS-ZINC01245233

 MMsINC code: MMs01763573
Type: Neutral
Formula: C23H29NO2
SMILES:   O(CC(C)C)c1ccc(cc1)C(=O)C(CN1CCCC1)c1ccccc1
InChI:   InChI=1/C23H29NO2/c1-18(2)17-26-21-12-10-20(11-13-21)23(25)22(16-24-14-6-7-15-24)19-8-4-3-5-9-19/h3-5,8-13,18,22H,6-7,14-17H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.49 g/mol  logS: -4.62512  SlogP: 4.7837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098403  Sterimol/B1: 2.36053  Sterimol/B2: 4.61263  Sterimol/B3: 5.32893
  Sterimol/B4: 6.54255  Sterimol/L: 18.4793 
 
 Surface and Volume Properties
  Accessible surface: 654.166  Positive charged surface: 451.638  Negative charged surface: 202.528  Volume: 371
  Hydrophobic surface: 583.846  Hydrophilic surface: 70.32
 
 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


MMs01763574
IBS-ZINC01245233