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IBS-ZINC04981533

 MMsINC code: MMs01910228
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCC[NH+](CC)CC)C(=O)C/1=O)c1ccc
nc1
InChI:   InChI=1/C24H29N3O4/c1-4-26(5-2)13-8-14-27-21(18-10-7-12-25-16-18)20(23(29)24(27)30)22(28)17-9-6-11-19(15-17)31-3/h6-7,9-12,15-16,21,28H,4-5,8,13-14H2,1-3H3/p+1/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.38453  SlogP: 1.9222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0781318  Sterimol/B1: 3.92638  Sterimol/B2: 4.45176  Sterimol/B3: 4.54774
  Sterimol/B4: 6.39489  Sterimol/L: 18.4322 
 
 Surface and Volume Properties
  Accessible surface: 703.74  Positive charged surface: 507.872  Negative charged surface: 195.868  Volume: 426.25
  Hydrophobic surface: 506.059  Hydrophilic surface: 197.681
 
 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:


MMs01910222
IBS-ZINC04981533