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IBS-ZINC02209061

 MMsINC code: MMs01803475
Type: Neutral
Formula: C23H26N2O
SMILES:   O=C(C(N1CCC(CC1)Cc1ccccc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26N2O/c1-17(23(26)21-16-24-22-10-6-5-9-20(21)22)25-13-11-19(12-14-25)15-18-7-3-2-4-8-18/h2-10,16-17,19,24H,11-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.474 g/mol  logS: -4.97632  SlogP: 4.69377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614364  Sterimol/B1: 2.33357  Sterimol/B2: 2.72096  Sterimol/B3: 4.45699
  Sterimol/B4: 8.18516  Sterimol/L: 17.3849 
 
 Surface and Volume Properties
  Accessible surface: 627.645  Positive charged surface: 391.624  Negative charged surface: 230.292  Volume: 361
  Hydrophobic surface: 550.118  Hydrophilic surface: 77.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01803476
IBS-ZINC02209061