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PHARMEK-ZINC01794268

 MMsINC code: MMs02622099
Type: Ionized
Formula: C31H32N5O4+
SMILES:   O(C)c1ccc(cc1Cn1nc(C)c([N+](=O)[O-])c1C)C1[NH2+]CCc2c1[nH]c1
c2cc(OCc2ccccc2)cc1
InChI:   InChI=1/C31H31N5O4/c1-19-31(36(37)38)20(2)35(34-19)17-23-15-22(9-12-28(23)39-3)29-30-25(13-14-32-29)26-16-24(10-11-27(26)33-30)40-18-21-7-5-4-6-8-21/h4-12,15-16,29,32-33H,13-14,17-18H2,1-3H3/p+1/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.628 g/mol  logS: -6.8792  SlogP: 5.36251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406589  Sterimol/B1: 1.969  Sterimol/B2: 3.35254  Sterimol/B3: 4.64091
  Sterimol/B4: 9.6748  Sterimol/L: 24.9426 
 
 Surface and Volume Properties
  Accessible surface: 879.098  Positive charged surface: 579.929  Negative charged surface: 293.684  Volume: 519.75
  Hydrophobic surface: 725.981  Hydrophilic surface: 153.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02622098
PHARMEK-ZINC01794268