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IBS-ZINC02417873

 MMsINC code: MMs01857422
Type: Neutral
Formula: C22H31N5O2
SMILES:   O(C(C)C)CCCNC(=O)c1c2nc3c(nc2n(CCCCC)c1N)cccc3
InChI:   InChI=1/C22H31N5O2/c1-4-5-8-13-27-20(23)18(22(28)24-12-9-14-29-15(2)3)19-21(27)26-17-11-7-6-10-16(17)25-19/h6-7,10-11,15H,4-5,8-9,12-14,23H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -5.28293  SlogP: 4.1682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066523  Sterimol/B1: 2.18866  Sterimol/B2: 2.76779  Sterimol/B3: 5.98814
  Sterimol/B4: 12.7387  Sterimol/L: 19.8071 
 
 Surface and Volume Properties
  Accessible surface: 770.087  Positive charged surface: 546.245  Negative charged surface: 223.842  Volume: 406.625
  Hydrophobic surface: 573.302  Hydrophilic surface: 196.785
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.