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IBS-ZINC04137420

 MMsINC code: MMs01881618
Type: Ionized
Formula: C21H24N3O3+
SMILES:   O=C1/C(=C(/O)\c2ccc(cc2)C)/C(N(CC[NH+](C)C)C1=O)c1ncccc1
InChI:   InChI=1/C21H23N3O3/c1-14-7-9-15(10-8-14)19(25)17-18(16-6-4-5-11-22-16)24(13-12-23(2)3)21(27)20(17)26/h4-11,18,25H,12-13H2,1-3H3/p+1/b19-17-/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.441 g/mol  logS: -3.1048  SlogP: 1.05172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239976  Sterimol/B1: 2.31382  Sterimol/B2: 3.10536  Sterimol/B3: 7.4829
  Sterimol/B4: 8.19985  Sterimol/L: 16.2065 
 
 Surface and Volume Properties
  Accessible surface: 628.742  Positive charged surface: 447.391  Negative charged surface: 181.351  Volume: 364.375
  Hydrophobic surface: 457.642  Hydrophilic surface: 171.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01881612
IBS-ZINC04137420