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FDA-ZINC00000347

 MMsINC code: MMs01724763
Type: Ionized
Formula: C18H25N4O+
SMILES:   O=C(NC1CC2[NH+](C(C1)CCC2)C)c1nn(c2c1cccc2)C
InChI:   InChI=1/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)/p+1/t12-,13+,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -3.04069  SlogP: 1.2605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725498  Sterimol/B1: 2.13175  Sterimol/B2: 3.54009  Sterimol/B3: 4.60368
  Sterimol/B4: 7.47412  Sterimol/L: 15.8662 
 
 Surface and Volume Properties
  Accessible surface: 568.376  Positive charged surface: 430.134  Negative charged surface: 133.092  Volume: 319.5
  Hydrophobic surface: 485.762  Hydrophilic surface: 82.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01724762
FDA-ZINC00000347