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PUBCHEM-ZINC00238607

 MMsINC code: MMs02643955
Type: Neutral
Formula: C17H21N3O
SMILES:   O(C)c1ccc(cc1)CN1CCN(CC1)c1ncccc1
InChI:   InChI=1/C17H21N3O/c1-21-16-7-5-15(6-8-16)14-19-10-12-20(13-11-19)17-4-2-3-9-18-17/h2-9H,10-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.375 g/mol  logS: -2.23042  SlogP: 2.6788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933457  Sterimol/B1: 2.46961  Sterimol/B2: 2.781  Sterimol/B3: 4.99562
  Sterimol/B4: 6.18563  Sterimol/L: 17.1135 
 
 Surface and Volume Properties
  Accessible surface: 550.186  Positive charged surface: 423.255  Negative charged surface: 126.931  Volume: 292.125
  Hydrophobic surface: 511.565  Hydrophilic surface: 38.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02643956
PUBCHEM-ZINC00238607