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CHEMDIV-ZINC06750680

 MMsINC code: MMs01013480
Type: Ionized
Formula: C23H31N4O2+
SMILES:   O=C1N(c2c(-n3c1ccc3)cccc2)CC(=O)NCCC[NH+]1CC(CC(C1)C)C
InChI:   InChI=1/C23H30N4O2/c1-17-13-18(2)15-25(14-17)11-6-10-24-22(28)16-27-20-8-4-3-7-19(20)26-12-5-9-21(26)23(27)29/h3-5,7-9,12,17-18H,6,10-11,13-16H2,1-2H3,(H,24,28)/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.527 g/mol  logS: -3.32292  SlogP: 1.5046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565818  Sterimol/B1: 2.13207  Sterimol/B2: 5.23465  Sterimol/B3: 6.0078
  Sterimol/B4: 6.08797  Sterimol/L: 19.3755 
 
 Surface and Volume Properties
  Accessible surface: 705.937  Positive charged surface: 478.951  Negative charged surface: 226.986  Volume: 406.25
  Hydrophobic surface: 557.874  Hydrophilic surface: 148.063
 
 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:


MMs01013479
CHEMDIV-ZINC06750680