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CHEMDIV-ZINC01904949

 MMsINC code: MMs00869298
Type: Ionized
Formula: C25H33N4O+
SMILES:   O1CC[NH+](CC1)CCCNc1nc(nc2c1cccc2)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H32N4O/c1-25(2,3)20-11-9-19(10-12-20)23-27-22-8-5-4-7-21(22)24(28-23)26-13-6-14-29-15-17-30-18-16-29/h4-5,7-12H,6,13-18H2,1-3H3,(H,26,27,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.566 g/mol  logS: -7.31413  SlogP: 3.3114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02765  Sterimol/B1: 2.41766  Sterimol/B2: 3.83974  Sterimol/B3: 4.89606
  Sterimol/B4: 10.9854  Sterimol/L: 18.9976 
 
 Surface and Volume Properties
  Accessible surface: 748.795  Positive charged surface: 543.542  Negative charged surface: 194.182  Volume: 429
  Hydrophobic surface: 619.76  Hydrophilic surface: 129.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00869297
CHEMDIV-ZINC01904949