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IBS-ZINC05156295

 MMsINC code: MMs01925117
Type: Neutral
Formula: C23H26N2O2
SMILES:   O(C)c1cc2[nH]cc(c2cc1)C(=O)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C23H26N2O2/c1-27-19-7-8-20-21(15-24-22(20)14-19)23(26)16-25-11-9-18(10-12-25)13-17-5-3-2-4-6-17/h2-8,14-15,18,24H,9-13,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.473 g/mol  logS: -4.69949  SlogP: 4.31387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039859  Sterimol/B1: 2.84218  Sterimol/B2: 3.29369  Sterimol/B3: 4.03387
  Sterimol/B4: 7.71525  Sterimol/L: 19.5462 
 
 Surface and Volume Properties
  Accessible surface: 659.775  Positive charged surface: 448.471  Negative charged surface: 205.493  Volume: 368.125
  Hydrophobic surface: 579.839  Hydrophilic surface: 79.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01925118
IBS-ZINC05156295