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IFLAB-ZINC05258031

 MMsINC code: MMs02087120
Type: Neutral
Formula: C21H27N5O3
SMILES:   OC(=O)C(NCCCN(C)C)CC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C21H27N5O3/c1-26(2)14-6-13-22-19(21(28)29)15-20(27)23-16-9-11-18(12-10-16)25-24-17-7-4-3-5-8-17/h3-5,7-12,19,22H,6,13-15H2,1-2H3,(H,23,27)(H,28,29)/b25-24-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -3.22413  SlogP: 3.4251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592804  Sterimol/B1: 2.99399  Sterimol/B2: 3.75872  Sterimol/B3: 3.82098
  Sterimol/B4: 10.4876  Sterimol/L: 15.8239 
 
 Surface and Volume Properties
  Accessible surface: 712.185  Positive charged surface: 493.035  Negative charged surface: 219.15  Volume: 387.375
  Hydrophobic surface: 579.809  Hydrophilic surface: 132.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02087121
IFLAB-ZINC05258031