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NCID-ZINC01633585

 MMsINC code: MMs02277807
Type: Ionized
Formula: C34H31N2O4+
SMILES:   O(C(=O)C[NH+](Cc1n(c2c(cccc2)c1C(=O)c1ccccc1)C(=O)c1ccccc1)C
c1ccccc1)CC
InChI:   InChI=1/C34H30N2O4/c1-2-40-31(37)24-35(22-25-14-6-3-7-15-25)23-30-32(33(38)26-16-8-4-9-17-26)28-20-12-13-21-29(28)36(30)34(39)27-18-10-5-11-19-27/h3-21H,2,22-24H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.632 g/mol  logS: -8.30007  SlogP: 5.2418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.444643  Sterimol/B1: 2.23573  Sterimol/B2: 2.24063  Sterimol/B3: 10.292
  Sterimol/B4: 13.6003  Sterimol/L: 16.6531 
 
 Surface and Volume Properties
  Accessible surface: 851.848  Positive charged surface: 520.275  Negative charged surface: 328.978  Volume: 530
  Hydrophobic surface: 774.673  Hydrophilic surface: 77.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02277806
NCID-ZINC01633585