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NIH-ZINC06498871

 MMsINC code: MMs02537938
Type: Ionized
Formula: C27H28N3O4+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)/C(/O)=C/1\C(N(CC[NH+](C)C)C(=O)C\1=O)
c1ccncc1
InChI:   InChI=1/C27H27N3O4/c1-29(2)16-17-30-24(20-12-14-28-15-13-20)23(26(32)27(30)33)25(31)21-8-10-22(11-9-21)34-18-19-6-4-3-5-7-19/h3-15,24,31H,16-18H2,1-2H3/p+1/b25-23+/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.538 g/mol  logS: -4.29624  SlogP: 2.5887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0387537  Sterimol/B1: 3.09238  Sterimol/B2: 4.07035  Sterimol/B3: 4.8637
  Sterimol/B4: 6.48799  Sterimol/L: 23.1938 
 
 Surface and Volume Properties
  Accessible surface: 777.222  Positive charged surface: 545.062  Negative charged surface: 232.159  Volume: 454.125
  Hydrophobic surface: 596.675  Hydrophilic surface: 180.547
 
 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:


MMs02537932
NIH-ZINC06498871