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PUBCHEM-ZINC02328525

 MMsINC code: MMs02885261
Type: Neutral
Formula: C22H23N5O4
SMILES:   O(C)c1cc(-n2c3nc4c(nc3c(C(=O)NCCOC)c2N)cccc4)ccc1OC
InChI:   InChI=1/C22H23N5O4/c1-29-11-10-24-22(28)18-19-21(26-15-7-5-4-6-14(15)25-19)27(20(18)23)13-8-9-16(30-2)17(12-13)31-3/h4-9,12H,10-11,23H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.457 g/mol  logS: -4.79194  SlogP: 2.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156162  Sterimol/B1: 2.51841  Sterimol/B2: 3.05835  Sterimol/B3: 6.99238
  Sterimol/B4: 9.79948  Sterimol/L: 18.0692 
 
 Surface and Volume Properties
  Accessible surface: 734.039  Positive charged surface: 544.815  Negative charged surface: 189.224  Volume: 394.125
  Hydrophobic surface: 588.231  Hydrophilic surface: 145.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: no related molecules available.