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AURORAFEINCHEMIE-ZINC05438731

 MMsINC code: MMs00475369
Type: Ionized
Formula: C20H23N4O4-
SMILES:   O=C1N(N=Nc2c1cccc2)CC1CCC(CC1)C(=O)N1CCCC1C(=O)[O-]
InChI:   InChI=1/C20H24N4O4/c25-18(23-11-3-6-17(23)20(27)28)14-9-7-13(8-10-14)12-24-19(26)15-4-1-2-5-16(15)21-22-24/h1-2,4-5,13-14,17H,3,6-12H2,(H,27,28)/p-1/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -3.4187  SlogP: 1.6884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088627  Sterimol/B1: 2.47805  Sterimol/B2: 4.14528  Sterimol/B3: 5.6914
  Sterimol/B4: 5.79997  Sterimol/L: 17.2927 
 
 Surface and Volume Properties
  Accessible surface: 611.731  Positive charged surface: 377.777  Negative charged surface: 233.953  Volume: 355.75
  Hydrophobic surface: 492.48  Hydrophilic surface: 119.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00475368
AURORAFEINCHEMIE-ZINC05438731