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ANALYTICONDISCOVERY-ZINC05434138

 MMsINC code: MMs00038032
Type: Neutral
Formula: C21H25N5O5
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1ccc(cc1)C#N)C(=O)COC
InChI:   InChI=1/C21H25N5O5/c1-31-13-18(27)26-10-9-25(21(30)15-6-4-14(11-22)5-7-15)12-17(26)20(29)24-16-3-2-8-23-19(16)28/h4-7,16-17H,2-3,8-10,12-13H2,1H3,(H,23,28)(H,24,29)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.461 g/mol  logS: -3.03153  SlogP: -0.747516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891747  Sterimol/B1: 3.04648  Sterimol/B2: 3.6655  Sterimol/B3: 3.98439
  Sterimol/B4: 10.4657  Sterimol/L: 18.0259 
 
 Surface and Volume Properties
  Accessible surface: 694.995  Positive charged surface: 502.74  Negative charged surface: 192.255  Volume: 389.875
  Hydrophobic surface: 471.648  Hydrophilic surface: 223.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.