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ENAMINE-ZINC03360557

 MMsINC code: MMs01395622
Type: Tautomer
Formula: C22H23N5O3
SMILES:   O(C)c1ccccc1Cn1c2c(nc1-c1cccnc1)N(CCCC)C(=O)NC2=O
InChI:   InChI=1/C22H23N5O3/c1-3-4-12-26-20-18(21(28)25-22(26)29)27(14-16-8-5-6-10-17(16)30-2)19(24-20)15-9-7-11-23-13-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,25,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.458 g/mol  logS: -5.08432  SlogP: 3.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164825  Sterimol/B1: 3.01578  Sterimol/B2: 4.50143  Sterimol/B3: 5.9871
  Sterimol/B4: 6.99115  Sterimol/L: 15.5663 
 
 Surface and Volume Properties
  Accessible surface: 645.75  Positive charged surface: 448.012  Negative charged surface: 197.738  Volume: 383.625
  Hydrophobic surface: 488.498  Hydrophilic surface: 157.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01395621
ENAMINE-ZINC03360557