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ASINEX-ZINC00105598

 MMsINC code: MMs00075870
Type: Neutral
Formula: C21H25N3O
SMILES:   O(C)c1ccccc1CN1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H25N3O/c1-25-21-9-5-2-6-17(21)15-23-10-12-24(13-11-23)16-18-14-22-20-8-4-3-7-19(18)20/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)=98.0516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.451 g/mol  logS: -3.41124  SlogP: 4.0271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111441  Sterimol/B1: 3.09581  Sterimol/B2: 3.39263  Sterimol/B3: 5.10501
  Sterimol/B4: 6.88105  Sterimol/L: 16.9237 
 
 Surface and Volume Properties
  Accessible surface: 620.031  Positive charged surface: 452.852  Negative charged surface: 163.504  Volume: 345.625
  Hydrophobic surface: 563.273  Hydrophilic surface: 56.758
 
 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


MMs00075871
ASINEX-ZINC00105598