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ASINEX-ZINC04819266

 MMsINC code: MMs00374382
Type: Ionized
Formula: C22H26N3O4+
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)c1ccn
cc1
InChI:   InChI=1/C22H25N3O4/c1-14-13-16(29-4)5-6-17(14)20(26)18-19(15-7-9-23-10-8-15)25(12-11-24(2)3)22(28)21(18)27/h5-10,13,19,26H,11-12H2,1-4H3/p+1/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -3.00226  SlogP: 1.06032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111527  Sterimol/B1: 2.36337  Sterimol/B2: 2.7271  Sterimol/B3: 6.42487
  Sterimol/B4: 8.67215  Sterimol/L: 18.6458 
 
 Surface and Volume Properties
  Accessible surface: 671.79  Positive charged surface: 506.593  Negative charged surface: 165.196  Volume: 391.75
  Hydrophobic surface: 499.611  Hydrophilic surface: 172.179
 
 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:


MMs00374375
ASINEX-ZINC04819266