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ASINEX-ZINC04410148

 MMsINC code: MMs00333341
Type: Neutral
Formula: C22H27N5O3
SMILES:   O=C(N1CCC(NC(=O)C(NC(=O)C)Cc2ccc(cc2)C)CC1)c1nccnc1
InChI:   InChI=1/C22H27N5O3/c1-15-3-5-17(6-4-15)13-19(25-16(2)28)21(29)26-18-7-11-27(12-8-18)22(30)20-14-23-9-10-24-20/h3-6,9-10,14,18-19H,7-8,11-13H2,1-2H3,(H,25,28)(H,26,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -2.26983  SlogP: 1.25319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968139  Sterimol/B1: 2.76254  Sterimol/B2: 4.59336  Sterimol/B3: 5.45708
  Sterimol/B4: 8.41012  Sterimol/L: 19.7603 
 
 Surface and Volume Properties
  Accessible surface: 699.887  Positive charged surface: 504.19  Negative charged surface: 195.697  Volume: 396.375
  Hydrophobic surface: 576.927  Hydrophilic surface: 122.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.