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ANALYTICONDISCOVERY-ZINC03842155

 MMsINC code: MMs00028922
Type: Neutral
Formula: C23H27N5O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)Nc1ccccc1)C(=O)C)Cc1cccnc1)C
InChI:   InChI=1/C23H27N5O5/c1-16(29)28-12-11-27(23(32)25-18-8-4-3-5-9-18)15-20(28)21(30)26-19(22(31)33-2)13-17-7-6-10-24-14-17/h3-10,14,19-20H,11-13,15H2,1-2H3,(H,25,32)(H,26,30)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.499 g/mol  logS: -2.69695  SlogP: 1.04667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990991  Sterimol/B1: 2.07421  Sterimol/B2: 2.28195  Sterimol/B3: 6.1773
  Sterimol/B4: 10.6825  Sterimol/L: 18.5734 
 
 Surface and Volume Properties
  Accessible surface: 735.283  Positive charged surface: 515.007  Negative charged surface: 220.277  Volume: 424.125
  Hydrophobic surface: 625.821  Hydrophilic surface: 109.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.