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ASINEX-ZINC04819263

 MMsINC code: MMs00374373
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1cc(C)c(cc1)/C(/O)=C\1/C(N(CC[NH+](CC)CC)C(=O)C/1=O)c1c
cncc1
InChI:   InChI=1/C24H29N3O4/c1-5-26(6-2)13-14-27-21(17-9-11-25-12-10-17)20(23(29)24(27)30)22(28)19-8-7-18(31-4)15-16(19)3/h7-12,15,21,28H,5-6,13-14H2,1-4H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.65668  SlogP: 1.84052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.16599  Sterimol/B1: 2.93016  Sterimol/B2: 4.92715  Sterimol/B3: 5.32943
  Sterimol/B4: 8.52266  Sterimol/L: 16.3478 
 
 Surface and Volume Properties
  Accessible surface: 706.054  Positive charged surface: 505.957  Negative charged surface: 200.097  Volume: 427.875
  Hydrophobic surface: 506.914  Hydrophilic surface: 199.14
 
 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:


MMs00374367
ASINEX-ZINC04819263