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PUBCHEM-ZINC06080148

 MMsINC code: MMs03532810
Type: Neutral
Formula: C19H25N3O2
SMILES:   O(CC(O)CN1CCN(CC1)Cc1ccncc1)c1ccccc1
InChI:   InChI=1/C19H25N3O2/c23-18(16-24-19-4-2-1-3-5-19)15-22-12-10-21(11-13-22)14-17-6-8-20-9-7-17/h1-9,18,23H,10-16H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -1.6871  SlogP: 1.9055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513795  Sterimol/B1: 3.43752  Sterimol/B2: 4.33492  Sterimol/B3: 4.41438
  Sterimol/B4: 5.67023  Sterimol/L: 19.0848 
 
 Surface and Volume Properties
  Accessible surface: 625.247  Positive charged surface: 464.816  Negative charged surface: 160.431  Volume: 334.5
  Hydrophobic surface: 551.012  Hydrophilic surface: 74.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03532811
PUBCHEM-ZINC06080148