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IBS-ZINC02361744

 MMsINC code: MMs01843409
Type: Neutral
Formula: C21H29N5O2
SMILES:   O(CCCNC(=O)c1c2nc3c(nc2n(CCCCC)c1N)cccc3)CC
InChI:   InChI=1/C21H29N5O2/c1-3-5-8-13-26-19(22)17(21(27)23-12-9-14-28-4-2)18-20(26)25-16-11-7-6-10-15(16)24-18/h6-7,10-11H,3-5,8-9,12-14,22H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.496 g/mol  logS: -4.95572  SlogP: 3.7797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758293  Sterimol/B1: 2.17812  Sterimol/B2: 2.86564  Sterimol/B3: 5.90513
  Sterimol/B4: 12.5702  Sterimol/L: 19.8911 
 
 Surface and Volume Properties
  Accessible surface: 746.385  Positive charged surface: 541.85  Negative charged surface: 204.535  Volume: 390.625
  Hydrophobic surface: 568.346  Hydrophilic surface: 178.039
 
 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.