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PUBCHEM-ZINC04517925

 MMsINC code: MMs03127472
Type: Neutral
Formula: C23H27N5O
SMILES:   Oc1ccc(Nc2c3c(nc4c2cccc4)n(nc3C)C)cc1CN(CC)CC
InChI:   InChI=1/C23H27N5O/c1-5-28(6-2)14-16-13-17(11-12-20(16)29)24-22-18-9-7-8-10-19(18)25-23-21(22)15(3)26-27(23)4/h7-13,29H,5-6,14H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -5.48484  SlogP: 5.34652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825792  Sterimol/B1: 3.61568  Sterimol/B2: 4.1976  Sterimol/B3: 4.62605
  Sterimol/B4: 7.71325  Sterimol/L: 17.6291 
 
 Surface and Volume Properties
  Accessible surface: 671.585  Positive charged surface: 474.213  Negative charged surface: 192.29  Volume: 394.875
  Hydrophobic surface: 547.184  Hydrophilic surface: 124.401
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03127473
PUBCHEM-ZINC04517925