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PUBCHEM-ZINC01293066

 MMsINC code: MMs02795985
Type: Neutral
Formula: C19H18N4O2
SMILES:   OC(=O)c1c2c(ncnc2Nc2ccc(N3CCCC3)cc2)ccc1
InChI:   InChI=1/C19H18N4O2/c24-19(25)15-4-3-5-16-17(15)18(21-12-20-16)22-13-6-8-14(9-7-13)23-10-1-2-11-23/h3-9,12H,1-2,10-11H2,(H,24,25)(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.05 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.51519  SlogP: 3.6718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280785  Sterimol/B1: 3.28808  Sterimol/B2: 3.38253  Sterimol/B3: 4.74454
  Sterimol/B4: 5.46399  Sterimol/L: 17.1351 
 
 Surface and Volume Properties
  Accessible surface: 567.661  Positive charged surface: 366.436  Negative charged surface: 195.489  Volume: 310.125
  Hydrophobic surface: 413.17  Hydrophilic surface: 154.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02795986
PUBCHEM-ZINC01293066