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ANALYTICONDISCOVERY-ZINC03842153

 MMsINC code: MMs00028921
Type: Neutral
Formula: C22H25N5O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)C)Cc1cccnc1)C
InChI:   InChI=1/C22H25N5O5/c1-15(28)27-10-9-26(21(30)17-6-4-8-24-13-17)14-19(27)20(29)25-18(22(31)32-2)11-16-5-3-7-23-12-16/h3-8,12-13,18-19H,9-11,14H2,1-2H3,(H,25,29)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.472 g/mol  logS: -1.54163  SlogP: 0.04997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10254  Sterimol/B1: 2.14212  Sterimol/B2: 3.07573  Sterimol/B3: 6.17353
  Sterimol/B4: 9.56291  Sterimol/L: 17.2099 
 
 Surface and Volume Properties
  Accessible surface: 697.41  Positive charged surface: 510.442  Negative charged surface: 186.968  Volume: 407.5
  Hydrophobic surface: 572.594  Hydrophilic surface: 124.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.