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ASINEX-ZINC01805067

 MMsINC code: MMs00257998
Type: Neutral
Formula: C20H22FN7O2
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NCCCn1ccnc1)N(C)C(=O)N(C)C2=O
InChI:   InChI=1/C20H22FN7O2/c1-25-17-16(18(29)26(2)20(25)30)28(12-14-4-6-15(21)7-5-14)19(24-17)23-8-3-10-27-11-9-22-13-27/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.28673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.441 g/mol  logS: -3.64375  SlogP: 2.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643388  Sterimol/B1: 2.26938  Sterimol/B2: 2.55595  Sterimol/B3: 5.00773
  Sterimol/B4: 10.9488  Sterimol/L: 18.1985 
 
 Surface and Volume Properties
  Accessible surface: 681.412  Positive charged surface: 501.144  Negative charged surface: 180.267  Volume: 376.875
  Hydrophobic surface: 546.118  Hydrophilic surface: 135.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.