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ASINEX-ZINC00036471

 MMsINC code: MMs00061644
Type: Neutral
Formula: C21H25N3
SMILES:   [nH]1cc(c2c1cccc2)CN1CCN(CC1)Cc1ccccc1C
InChI:   InChI=1/C21H25N3/c1-17-6-2-3-7-18(17)15-23-10-12-24(13-11-23)16-19-14-22-21-9-5-4-8-20(19)21/h2-9,14,22H,10-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2467 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: 0.111273  Sterimol/B1: 3.28894  Sterimol/B2: 3.67849  Sterimol/B3: 4.67215
  Sterimol/B4: 6.46259  Sterimol/L: 16.2934 
 
 Surface and Volume Properties
  Accessible surface: 596.093  Positive charged surface: 401.635  Negative charged surface: 190.547  Volume: 339
  Hydrophobic surface: 539.408  Hydrophilic surface: 56.685
 
 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


MMs00061645
ASINEX-ZINC00036471