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PUBCHEM-ZINC05957821

 MMsINC code: MMs03460572
Type: Neutral
Formula: C19H22N4O2
SMILES:   O(C)c1c2c(nc3c(cccc3)c2N)c(cc1)C(=O)NCCN(C)C
InChI:   InChI=1/C19H22N4O2/c1-23(2)11-10-21-19(24)13-8-9-15(25-3)16-17(20)12-6-4-5-7-14(12)22-18(13)16/h4-9H,10-11H2,1-3H3,(H2,20,22)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.411 g/mol  logS: -3.63538  SlogP: 2.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162227  Sterimol/B1: 2.33845  Sterimol/B2: 3.89686  Sterimol/B3: 5.22021
  Sterimol/B4: 7.71872  Sterimol/L: 17.2467 
 
 Surface and Volume Properties
  Accessible surface: 607.16  Positive charged surface: 465.029  Negative charged surface: 131.878  Volume: 330.875
  Hydrophobic surface: 506.886  Hydrophilic surface: 100.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03460573
PUBCHEM-ZINC05957821