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ANALYTICONDISCOVERY-ZINC04260618

 MMsINC code: MMs00034648
Type: Neutral
Formula: C23H30N4O5
SMILES:   O(C)c1ccc(cc1)CC1NC(=O)C2N(CCN(C2)C(=O)C2CCN(CC2)C(=O)C)C1=O
InChI:   InChI=1/C23H30N4O5/c1-15(28)25-9-7-17(8-10-25)22(30)26-11-12-27-20(14-26)21(29)24-19(23(27)31)13-16-3-5-18(32-2)6-4-16/h3-6,17,19-20H,7-14H2,1-2H3,(H,24,29)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.516 g/mol  logS: -2.4565  SlogP: 0.03397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537551  Sterimol/B1: 2.97708  Sterimol/B2: 3.70603  Sterimol/B3: 4.79865
  Sterimol/B4: 5.87422  Sterimol/L: 22.835 
 
 Surface and Volume Properties
  Accessible surface: 711.428  Positive charged surface: 502.817  Negative charged surface: 208.611  Volume: 414.25
  Hydrophobic surface: 551.795  Hydrophilic surface: 159.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.