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ASINEX-ZINC00255727

 MMsINC code: MMs00100628
Type: Neutral
Formula: C21H25N3
SMILES:   [nH]1cc(c2c1cccc2)CN1CCN(CC1)Cc1cc(ccc1)C
InChI:   InChI=1/C21H25N3/c1-17-5-4-6-18(13-17)15-23-9-11-24(12-10-23)16-19-14-22-21-8-3-2-7-20(19)21/h2-8,13-14,22H,9-12,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.452 g/mol  logS: -3.83478  SlogP: 4.32692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10738  Sterimol/B1: 2.03602  Sterimol/B2: 3.51012  Sterimol/B3: 5.05102
  Sterimol/B4: 8.10815  Sterimol/L: 16.1757 
 
 Surface and Volume Properties
  Accessible surface: 605.514  Positive charged surface: 413.655  Negative charged surface: 187.904  Volume: 338.625
  Hydrophobic surface: 549.73  Hydrophilic surface: 55.784
 
 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


MMs00100629
ASINEX-ZINC00255727