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ANALYTICONDISCOVERY-ZINC04147971

 MMsINC code: MMs00029233
Type: Neutral
Formula: C23H27N5O6
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)COC)Cc1cccnc1)C
InChI:   InChI=1/C23H27N5O6/c1-33-15-20(29)28-10-9-27(22(31)17-6-4-8-25-13-17)14-19(28)21(30)26-18(23(32)34-2)11-16-5-3-7-24-12-16/h3-8,12-13,18-19H,9-11,14-15H2,1-2H3,(H,26,30)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.498 g/mol  logS: -1.67691  SlogP: -0.32353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105425  Sterimol/B1: 1.969  Sterimol/B2: 2.17345  Sterimol/B3: 5.95325
  Sterimol/B4: 12.0414  Sterimol/L: 17.2296 
 
 Surface and Volume Properties
  Accessible surface: 733.575  Positive charged surface: 566.068  Negative charged surface: 167.506  Volume: 429.875
  Hydrophobic surface: 604.646  Hydrophilic surface: 128.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.