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COMGENEX-ZINC04827806

 MMsINC code: MMs01163960
Type: Ionized
Formula: C23H29N4O4+
SMILES:   O(C)c1cc(OC)ccc1-c1nn(c(c1)C(=O)NCC[NH+](C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C23H28N4O4/c1-26(2)13-12-24-23(28)21-15-20(19-11-10-18(30-4)14-22(19)31-5)25-27(21)16-6-8-17(29-3)9-7-16/h6-11,14-15H,12-13H2,1-5H3,(H,24,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.25766  SlogP: 1.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775282  Sterimol/B1: 2.18264  Sterimol/B2: 2.84276  Sterimol/B3: 6.47431
  Sterimol/B4: 12.9738  Sterimol/L: 19.1636 
 
 Surface and Volume Properties
  Accessible surface: 763.352  Positive charged surface: 605.347  Negative charged surface: 158.005  Volume: 425
  Hydrophobic surface: 636.772  Hydrophilic surface: 126.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01163959
COMGENEX-ZINC04827806