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CHEMBRIDGE-ZINC04809860

 MMsINC code: MMs00788431
Type: Ionized
Formula: C23H26N5O3+
SMILES:   O=C1/C(=C(/O)\c2n3c(nc2C)C(=CC=C3)C)/C(N(CC[NH+](C)C)C1=O)c1
cccnc1
InChI:   InChI=1/C23H25N5O3/c1-14-7-6-10-27-18(15(2)25-22(14)27)20(29)17-19(16-8-5-9-24-13-16)28(12-11-26(3)4)23(31)21(17)30/h5-10,13,19,29H,11-12H2,1-4H3/p+1/b20-17-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -2.19206  SlogP: 1.13582  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172091  Sterimol/B1: 3.50705  Sterimol/B2: 3.73297  Sterimol/B3: 5.8658
  Sterimol/B4: 7.51915  Sterimol/L: 16.3566 
 
 Surface and Volume Properties
  Accessible surface: 650.54  Positive charged surface: 457.32  Negative charged surface: 193.22  Volume: 408.875
  Hydrophobic surface: 465.502  Hydrophilic surface: 185.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00788425
CHEMBRIDGE-ZINC04809860