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PUBCHEM-ZINC06519839

 MMsINC code: MMs03778465
Type: Neutral
Formula: C19H21N5O
SMILES:   O=C(Nc1ccccc1CC)C(Cc1ccc(cc1)C)c1[nH]nnn1
InChI:   InChI=1/C19H21N5O/c1-3-15-6-4-5-7-17(15)20-19(25)16(18-21-23-24-22-18)12-14-10-8-13(2)9-11-14/h4-11,16H,3,12H2,1-2H3,(H,20,25)(H,21,22,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.411 g/mol  logS: -4.05228  SlogP: 3.03546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101525  Sterimol/B1: 2.52187  Sterimol/B2: 4.40369  Sterimol/B3: 4.99831
  Sterimol/B4: 7.4187  Sterimol/L: 17.391 
 
 Surface and Volume Properties
  Accessible surface: 595.022  Positive charged surface: 325.952  Negative charged surface: 239.793  Volume: 330.125
  Hydrophobic surface: 488.566  Hydrophilic surface: 106.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03778466
PUBCHEM-ZINC06519839