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PUBCHEM-ZINC02728053

 MMsINC code: MMs02912644
Type: Ionized
Formula: C23H21N4O4-
SMILES:   O=C1N(C(=O)CC1N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(=O)[O
-]
InChI:   InChI=1/C23H22N4O4/c28-20-13-19(22(29)27(20)16-7-5-15(6-8-16)23(30)31)26-11-9-14(10-12-26)21-24-17-3-1-2-4-18(17)25-21/h1-8,14,19H,9-13H2,(H,24,25)(H,30,31)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.445 g/mol  logS: -4.53462  SlogP: 1.4379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679896  Sterimol/B1: 3.1015  Sterimol/B2: 3.42893  Sterimol/B3: 4.90754
  Sterimol/B4: 7.55558  Sterimol/L: 20.5198 
 
 Surface and Volume Properties
  Accessible surface: 677.025  Positive charged surface: 377.702  Negative charged surface: 299.323  Volume: 383.75
  Hydrophobic surface: 483.155  Hydrophilic surface: 193.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  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:


MMs02912643
PUBCHEM-ZINC02728053