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IBS-ZINC02249823

 MMsINC code: MMs01815038
Type: Neutral
Formula: C22H25N5O3
SMILES:   O1CCCC1CN1C(=Nc2n(c3nc4c(nc3c2C1=O)cccc4)CCCOC)C
InChI:   InChI=1/C22H25N5O3/c1-14-23-20-18(22(28)27(14)13-15-7-5-12-30-15)19-21(26(20)10-6-11-29-2)25-17-9-4-3-8-16(17)24-19/h3-4,8-9,15H,5-7,10-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -4.60504  SlogP: 3.5721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461665  Sterimol/B1: 3.03836  Sterimol/B2: 4.20074  Sterimol/B3: 5.15925
  Sterimol/B4: 10.2418  Sterimol/L: 16.7297 
 
 Surface and Volume Properties
  Accessible surface: 696.133  Positive charged surface: 513.695  Negative charged surface: 182.438  Volume: 387.5
  Hydrophobic surface: 605.08  Hydrophilic surface: 91.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.