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IBS-ZINC02224181

 MMsINC code: MMs01808018
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(C(N1CCN(CC1)Cc1ccccc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3O/c1-17(22(26)20-15-23-21-10-6-5-9-19(20)21)25-13-11-24(12-14-25)16-18-7-3-2-4-8-18/h2-10,15,17,23H,11-14,16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -4.01942  SlogP: 3.8233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585125  Sterimol/B1: 2.09885  Sterimol/B2: 2.52223  Sterimol/B3: 5.31596
  Sterimol/B4: 6.38865  Sterimol/L: 19.6311 
 
 Surface and Volume Properties
  Accessible surface: 628.019  Positive charged surface: 402.113  Negative charged surface: 220.218  Volume: 355.375
  Hydrophobic surface: 543.055  Hydrophilic surface: 84.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01808019
IBS-ZINC02224181