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IBS-ZINC05141854

 MMsINC code: MMs01924154
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(C(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O)c1cc
ccc1
InChI:   InChI=1/C24H28N2O4/c1-16(2)30-19-12-10-18(11-13-19)22(27)20-21(17-8-6-5-7-9-17)26(15-14-25(3)4)24(29)23(20)28/h5-13,16,21,27H,14-15H2,1-4H3/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)=87.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.4409  SlogP: 2.1355  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104883  Sterimol/B1: 4.38781  Sterimol/B2: 4.50689  Sterimol/B3: 4.86091
  Sterimol/B4: 6.77295  Sterimol/L: 17.203 
 
 Surface and Volume Properties
  Accessible surface: 674.383  Positive charged surface: 482.717  Negative charged surface: 191.666  Volume: 414.125
  Hydrophobic surface: 468.075  Hydrophilic surface: 206.308
 
 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:


MMs01924148
IBS-ZINC05141854