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CHEMDIV-ZINC04733516

 MMsINC code: MMs00945825
Type: Ionized
Formula: C22H29N4O4+
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCC[NH+](C)C)c1cccnc1
InChI:   InChI=1/C22H28N4O4/c1-25(2)10-9-24-21(27)19-15-11-17(29-4)18(30-5)12-16(15)22(28)26(3)20(19)14-7-6-8-23-13-14/h6-8,11-13,19-20H,9-10H2,1-5H3,(H,24,27)/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -2.14004  SlogP: 0.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17368  Sterimol/B1: 2.2079  Sterimol/B2: 2.27852  Sterimol/B3: 7.71697
  Sterimol/B4: 10.2119  Sterimol/L: 16.2736 
 
 Surface and Volume Properties
  Accessible surface: 702.551  Positive charged surface: 593.578  Negative charged surface: 108.974  Volume: 409.375
  Hydrophobic surface: 557.473  Hydrophilic surface: 145.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs00945824
CHEMDIV-ZINC04733516