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MAYBRIDGE-ZINC00159551

 MMsINC code: MMs02143830
Type: Neutral
Formula: C20H23N3O
SMILES:   O=C(N1CCc2c1cccc2)CN1CCN(CC1)c1ccccc1
InChI:   InChI=1/C20H23N3O/c24-20(23-11-10-17-6-4-5-9-19(17)23)16-21-12-14-22(15-13-21)18-7-2-1-3-8-18/h1-9H,10-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -3.43333  SlogP: 2.39787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039315  Sterimol/B1: 3.13925  Sterimol/B2: 3.44894  Sterimol/B3: 4.27402
  Sterimol/B4: 4.9803  Sterimol/L: 18.5565 
 
 Surface and Volume Properties
  Accessible surface: 579.098  Positive charged surface: 396.021  Negative charged surface: 183.077  Volume: 325.625
  Hydrophobic surface: 537.259  Hydrophilic surface: 41.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02143831
MAYBRIDGE-ZINC00159551