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FDA-ZINC03831002

 MMsINC code: MMs01726908
Type: Neutral
Formula: C20H26N4O
SMILES:   O=C(NC1C=C2C(N(C1)C)Cc1c3c2cccc3[nH]c1)N(CC)CC
InChI:   InChI=1/C20H26N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,10-11,14,18,21H,4-5,9,12H2,1-3H3,(H,22,25)/t14-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -2.95657  SlogP: 2.84137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894211  Sterimol/B1: 2.15203  Sterimol/B2: 5.88173  Sterimol/B3: 6.05899
  Sterimol/B4: 6.31958  Sterimol/L: 16.3122 
 
 Surface and Volume Properties
  Accessible surface: 603.554  Positive charged surface: 436.058  Negative charged surface: 162.878  Volume: 343.125
  Hydrophobic surface: 472.523  Hydrophilic surface: 131.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01726909
FDA-ZINC03831002