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ASINEX-ZINC00239309

 MMsINC code: MMs00096734
Type: Neutral
Formula: C19H25N3O
SMILES:   O(CC)c1ccc(cc1)CN1CCN(CC1)Cc1ccncc1
InChI:   InChI=1/C19H25N3O/c1-2-23-19-5-3-17(4-6-19)15-21-11-13-22(14-12-21)16-18-7-9-20-10-8-18/h3-10H,2,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -2.19041  SlogP: 3.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606225  Sterimol/B1: 3.15085  Sterimol/B2: 3.59134  Sterimol/B3: 3.833
  Sterimol/B4: 7.46179  Sterimol/L: 17.4569 
 
 Surface and Volume Properties
  Accessible surface: 602.829  Positive charged surface: 470.472  Negative charged surface: 132.357  Volume: 328.375
  Hydrophobic surface: 541.122  Hydrophilic surface: 61.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00096735
ASINEX-ZINC00239309