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IBS-ZINC04954912

 MMsINC code: MMs01909102
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CC[NH+](CC)CC)C1=O)c1ccc([N+](=O
)[O-])cc1
InChI:   InChI=1/C23H25N3O5/c1-3-24(4-2)14-15-25-20(16-10-12-18(13-11-16)26(30)31)19(22(28)23(25)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -5.18075  SlogP: 2.0367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183361  Sterimol/B1: 4.16879  Sterimol/B2: 4.41436  Sterimol/B3: 5.68551
  Sterimol/B4: 8.10958  Sterimol/L: 15.8757 
 
 Surface and Volume Properties
  Accessible surface: 682.626  Positive charged surface: 402.413  Negative charged surface: 280.213  Volume: 408.125
  Hydrophobic surface: 426.338  Hydrophilic surface: 256.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01909095
IBS-ZINC04954912