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IBS-ZINC04862952

 MMsINC code: MMs01902558
Type: Neutral
Formula: C22H26N2O
SMILES:   OC(CN1CCC(CC1)Cc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H26N2O/c25-22(20-15-23-21-9-5-4-8-19(20)21)16-24-12-10-18(11-13-24)14-17-6-2-1-3-7-17/h1-9,15,18,22-23,25H,10-14,16H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.11522  SlogP: 4.25147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584133  Sterimol/B1: 2.21429  Sterimol/B2: 4.50136  Sterimol/B3: 4.95436
  Sterimol/B4: 5.4654  Sterimol/L: 18.6591 
 
 Surface and Volume Properties
  Accessible surface: 616.336  Positive charged surface: 398.988  Negative charged surface: 212.973  Volume: 349.375
  Hydrophobic surface: 531.237  Hydrophilic surface: 85.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01902559
IBS-ZINC04862952