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NIH-ZINC04039387

 MMsINC code: MMs02528349
Type: Ionized
Formula: C23H29N4O5+
SMILES:   O=C1/C(=C(/O)\c2c(C)c([nH]c2C)C(OCC)=O)/C(N(CC[NH+](C)C)C1=O
)c1ccncc1
InChI:   InChI=1/C23H28N4O5/c1-6-32-23(31)18-13(2)16(14(3)25-18)20(28)17-19(15-7-9-24-10-8-15)27(12-11-26(4)5)22(30)21(17)29/h7-10,19,25,28H,6,11-12H2,1-5H3/p+1/b20-17-/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.508 g/mol  logS: -2.2569  SlogP: 0.86494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186672  Sterimol/B1: 2.62462  Sterimol/B2: 4.50508  Sterimol/B3: 4.77544
  Sterimol/B4: 8.05849  Sterimol/L: 16.8778 
 
 Surface and Volume Properties
  Accessible surface: 671.605  Positive charged surface: 498.431  Negative charged surface: 173.174  Volume: 425.125
  Hydrophobic surface: 443.776  Hydrophilic surface: 227.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs02528345
NIH-ZINC04039387