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CHEMDIV-ZINC06737058

 MMsINC code: MMs01005150
Type: Ionized
Formula: C21H27N4O2+
SMILES:   OC(C[NH+]1CCN(CC1)c1ncccc1)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C21H26N4O2/c1-16(26)25-9-7-17-14-18(5-6-19(17)25)20(27)15-23-10-12-24(13-11-23)21-4-2-3-8-22-21/h2-6,8,14,20,27H,7,9-13,15H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -2.24044  SlogP: 0.52457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336511  Sterimol/B1: 2.9656  Sterimol/B2: 2.9852  Sterimol/B3: 4.33258
  Sterimol/B4: 5.56252  Sterimol/L: 21.2845 
 
 Surface and Volume Properties
  Accessible surface: 659.545  Positive charged surface: 493.014  Negative charged surface: 166.531  Volume: 370.375
  Hydrophobic surface: 543.602  Hydrophilic surface: 115.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01005149
CHEMDIV-ZINC06737058