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IBS-ZINC02256194

 MMsINC code: MMs01816440
Type: Neutral
Formula: C22H29N5O
SMILES:   O=C(NC1CCCC1)c1c2nc3c(nc2n(CCCCCC)c1N)cccc3
InChI:   InChI=1/C22H29N5O/c1-2-3-4-9-14-27-20(23)18(22(28)24-15-10-5-6-11-15)19-21(27)26-17-13-8-7-12-16(17)25-19/h7-8,12-13,15H,2-6,9-11,14,23H2,1H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.508 g/mol  logS: -5.75524  SlogP: 4.6858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924462  Sterimol/B1: 2.30262  Sterimol/B2: 3.44406  Sterimol/B3: 5.88644
  Sterimol/B4: 10.5118  Sterimol/L: 18.0357 
 
 Surface and Volume Properties
  Accessible surface: 708.379  Positive charged surface: 504.702  Negative charged surface: 203.676  Volume: 385.5
  Hydrophobic surface: 571.417  Hydrophilic surface: 136.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.