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IFLAB-ZINC02582305

 MMsINC code: MMs01992580
Type: Neutral
Formula: C21H21N3O2
SMILES:   O=C(C(=O)N1CCN(CC1)Cc1ccccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H21N3O2/c25-20(18-14-22-19-9-5-4-8-17(18)19)21(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16/h1-9,14,22H,10-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.8609  SlogP: 2.9614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274886  Sterimol/B1: 2.85647  Sterimol/B2: 3.72444  Sterimol/B3: 4.09147
  Sterimol/B4: 4.83321  Sterimol/L: 19.85 
 
 Surface and Volume Properties
  Accessible surface: 610.386  Positive charged surface: 389.919  Negative charged surface: 214.948  Volume: 339.625
  Hydrophobic surface: 507.962  Hydrophilic surface: 102.424
 
 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


MMs01992581
IFLAB-ZINC02582305