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ASINEX-ZINC04819262

 MMsINC code: MMs00374364
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C1C(N(CC[NH+](CC)CC)C(=O)C1=O)c1ccncc1
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/h7-12,15,20-21H,5-6,13-14H2,1-4H3/p+1/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.55502  SlogP: 1.37032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983503  Sterimol/B1: 3.81321  Sterimol/B2: 4.59019  Sterimol/B3: 4.62452
  Sterimol/B4: 6.51746  Sterimol/L: 19.7278 
 
 Surface and Volume Properties
  Accessible surface: 702.652  Positive charged surface: 485.549  Negative charged surface: 217.103  Volume: 426.875
  Hydrophobic surface: 533.073  Hydrophilic surface: 169.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00374359
ASINEX-ZINC04819262