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ASINEX-ZINC04937132

 MMsINC code: MMs00405819
Type: Neutral
Formula: C21H22N4O4
SMILES:   O1CCN(CC1)Cc1[nH]c2c(n1)cc(NC(=O)c1ccc(cc1)C(OC)=O)cc2
InChI:   InChI=1/C21H22N4O4/c1-28-21(27)15-4-2-14(3-5-15)20(26)22-16-6-7-17-18(12-16)24-19(23-17)13-25-8-10-29-11-9-25/h2-7,12H,8-11,13H2,1H3,(H,22,26)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.15105  SlogP: 2.7004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355738  Sterimol/B1: 2.73943  Sterimol/B2: 3.77609  Sterimol/B3: 4.88595
  Sterimol/B4: 6.51884  Sterimol/L: 22.4773 
 
 Surface and Volume Properties
  Accessible surface: 686.013  Positive charged surface: 493.169  Negative charged surface: 192.844  Volume: 367.25
  Hydrophobic surface: 546.467  Hydrophilic surface: 139.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00405820
ASINEX-ZINC04937132