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PUBCHEM-ZINC06478924

 MMsINC code: MMs03756830
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(CC(O)CN1CCN(CC1)c1ncccc1)c1cc(ccc1)C
InChI:   InChI=1/C19H25N3O2/c1-16-5-4-6-18(13-16)24-15-17(23)14-21-9-11-22(12-10-21)19-7-2-3-8-20-19/h2-8,13,17,23H,9-12,14-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -2.52824  SlogP: 1.95192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218098  Sterimol/B1: 2.84128  Sterimol/B2: 3.37221  Sterimol/B3: 3.57654
  Sterimol/B4: 5.7699  Sterimol/L: 20.7254 
 
 Surface and Volume Properties
  Accessible surface: 627.855  Positive charged surface: 455.725  Negative charged surface: 172.13  Volume: 334.625
  Hydrophobic surface: 559.716  Hydrophilic surface: 68.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03756831
PUBCHEM-ZINC06478924