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MAYBRIDGE-ZINC00151279

 MMsINC code: MMs02141756
Type: Neutral
Formula: C20H23N3O
SMILES:   O(C)c1ccccc1N1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C20H23N3O/c1-24-20-9-5-4-8-19(20)23-12-10-22(11-13-23)15-16-14-21-18-7-3-2-6-17(16)18/h2-9,14,21H,10-13,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -3.4672  SlogP: 3.7651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913397  Sterimol/B1: 2.5628  Sterimol/B2: 3.39506  Sterimol/B3: 4.57207
  Sterimol/B4: 7.17089  Sterimol/L: 16.1638 
 
 Surface and Volume Properties
  Accessible surface: 593.365  Positive charged surface: 426.283  Negative charged surface: 163.214  Volume: 328.875
  Hydrophobic surface: 528.124  Hydrophilic surface: 65.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02141757
MAYBRIDGE-ZINC00151279