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IBS-ZINC02392941

 MMsINC code: MMs01849285
Type: Neutral
Formula: C22H25N5O3
SMILES:   O1CCCC1Cn1c2N=CN(CCCOCC)C(=O)c2c2nc3c(nc12)cccc3
InChI:   InChI=1/C22H25N5O3/c1-2-29-11-6-10-26-14-23-20-18(22(26)28)19-21(27(20)13-15-7-5-12-30-15)25-17-9-4-3-8-16(17)24-19/h3-4,8-9,14-15H,2,5-7,10-13H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.474 g/mol  logS: -4.82117  SlogP: 3.5721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397314  Sterimol/B1: 2.25656  Sterimol/B2: 4.83289  Sterimol/B3: 6.29924
  Sterimol/B4: 7.52726  Sterimol/L: 19.4062 
 
 Surface and Volume Properties
  Accessible surface: 715.495  Positive charged surface: 533.182  Negative charged surface: 182.313  Volume: 387.75
  Hydrophobic surface: 586.452  Hydrophilic surface: 129.043
 
 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.