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IBS-ZINC02309458

 MMsINC code: MMs01829098
Type: Neutral
Formula: C22H22FN5O
SMILES:   Fc1cc2c3ncnc(N4CC(N(CC4)c4cc(OC)ccc4)C)c3[nH]c2cc1
InChI:   InChI=1/C22H22FN5O/c1-14-12-27(8-9-28(14)16-4-3-5-17(11-16)29-2)22-21-20(24-13-25-22)18-10-15(23)6-7-19(18)26-21/h3-7,10-11,13-14,26H,8-9,12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.45 g/mol  logS: -5.17495  SlogP: 3.9739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459093  Sterimol/B1: 2.97723  Sterimol/B2: 3.02253  Sterimol/B3: 4.53616
  Sterimol/B4: 7.76373  Sterimol/L: 19.0393 
 
 Surface and Volume Properties
  Accessible surface: 648.971  Positive charged surface: 438.036  Negative charged surface: 204.985  Volume: 367
  Hydrophobic surface: 528.357  Hydrophilic surface: 120.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.