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IFLAB-ZINC05147908

 MMsINC code: MMs02073321
Type: Neutral
Formula: C20H25N7O3
SMILES:   O=C1NC(=O)N(c2nc(n(c12)Cc1ccccc1C)N1CCN(CC1)CC(=O)N)C
InChI:   InChI=1/C20H25N7O3/c1-13-5-3-4-6-14(13)11-27-16-17(24(2)20(30)23-18(16)29)22-19(27)26-9-7-25(8-10-26)12-15(21)28/h3-6H,7-12H2,1-2H3,(H2,21,28)(H,23,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.466 g/mol  logS: -3.89058  SlogP: 0.41312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117052  Sterimol/B1: 2.40716  Sterimol/B2: 3.85704  Sterimol/B3: 5.04722
  Sterimol/B4: 9.18162  Sterimol/L: 16.1346 
 
 Surface and Volume Properties
  Accessible surface: 637.665  Positive charged surface: 469.536  Negative charged surface: 168.129  Volume: 377.5
  Hydrophobic surface: 400.516  Hydrophilic surface: 237.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02073322
IFLAB-ZINC05147908