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NCID-ZINC04823856

 MMsINC code: MMs02410113
Type: Neutral
Formula: C21H27N7O
SMILES:   Oc1c(cc(Nc2ncnc3[nH]cnc23)cc1CN1CCCC1)CN1CCCC1
InChI:   InChI=1/C21H27N7O/c29-19-15(11-27-5-1-2-6-27)9-17(10-16(19)12-28-7-3-4-8-28)26-21-18-20(23-13-22-18)24-14-25-21/h9-10,13-14,29H,1-8,11-12H2,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.495 g/mol  logS: -3.88923  SlogP: 3.5265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130113  Sterimol/B1: 2.7198  Sterimol/B2: 4.03369  Sterimol/B3: 5.30935
  Sterimol/B4: 9.02348  Sterimol/L: 15.9583 
 
 Surface and Volume Properties
  Accessible surface: 674.856  Positive charged surface: 572.04  Negative charged surface: 102.817  Volume: 382.75
  Hydrophobic surface: 512.392  Hydrophilic surface: 162.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02410114
NCID-ZINC04823856