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PUBCHEM-ZINC00104307

 MMsINC code: MMs02632944
Type: Neutral
Formula: C19H25N3O
SMILES:   O=C(Nc1cc(nc2c1cccc2)C)CN1CC(CC(C1)C)C
InChI:   InChI=1/C19H25N3O/c1-13-8-14(2)11-22(10-13)12-19(23)21-18-9-15(3)20-17-7-5-4-6-16(17)18/h4-7,9,13-14H,8,10-12H2,1-3H3,(H,20,21,23)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.429 g/mol  logS: -3.54448  SlogP: 3.45962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871293  Sterimol/B1: 2.05549  Sterimol/B2: 2.64524  Sterimol/B3: 5.66582
  Sterimol/B4: 8.40598  Sterimol/L: 16.9224 
 
 Surface and Volume Properties
  Accessible surface: 592.088  Positive charged surface: 419.002  Negative charged surface: 168.249  Volume: 321.5
  Hydrophobic surface: 505.929  Hydrophilic surface: 86.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02632945
PUBCHEM-ZINC00104307