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IBS-ZINC04039295

 MMsINC code: MMs01876568
Type: Ionized
Formula: C22H24N5O3+
SMILES:   O=C1/C(=C(/O)\c2n3c(nc2C)C=CC=C3)/C(N(CC[NH+](C)C)C1=O)c1ccc
nc1
InChI:   InChI=1/C22H23N5O3/c1-14-18(26-10-5-4-8-16(26)24-14)20(28)17-19(15-7-6-9-23-13-15)27(12-11-25(2)3)22(30)21(17)29/h4-10,13,19,28H,11-12H2,1-3H3/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)=74.5782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -2.17511  SlogP: 0.74572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.222036  Sterimol/B1: 2.34171  Sterimol/B2: 2.44618  Sterimol/B3: 7.31852
  Sterimol/B4: 8.46702  Sterimol/L: 16.0846 
 
 Surface and Volume Properties
  Accessible surface: 634.885  Positive charged surface: 435.114  Negative charged surface: 199.771  Volume: 389.625
  Hydrophobic surface: 438.368  Hydrophilic surface: 196.517
 
 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:


MMs01876562
IBS-ZINC04039295