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CHEMBRIDGE-ZINC04809860

 MMsINC code: MMs00788429
Type: Ionized
Formula: C23H26N5O3+
SMILES:   OC1=C(C(=O)c2n3c(nc2C)C(=CC=C3)C)C(N(CC[NH+](C)C)C1=O)c1cccn
c1
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/h5-10,13,19,30H,11-12H2,1-4H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -2.19206  SlogP: 1.29242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152559  Sterimol/B1: 2.36831  Sterimol/B2: 4.76947  Sterimol/B3: 6.24624
  Sterimol/B4: 6.56498  Sterimol/L: 16.8946 
 
 Surface and Volume Properties
  Accessible surface: 667.291  Positive charged surface: 470.353  Negative charged surface: 196.938  Volume: 409.5
  Hydrophobic surface: 478.752  Hydrophilic surface: 188.539
 
 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