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CHEMDIV-ZINC04571754

 MMsINC code: MMs00938129
Type: Neutral
Formula: C18H27N3O5
SMILES:   O(C)c1ccc(cc1)C(NC(=O)CNC(=O)C)C(=O)NCCCOCC
InChI:   InChI=1/C18H27N3O5/c1-4-26-11-5-10-19-18(24)17(21-16(23)12-20-13(2)22)14-6-8-15(25-3)9-7-14/h6-9,17H,4-5,10-12H2,1-3H3,(H,19,24)(H,20,22)(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.43 g/mol  logS: -2.60551  SlogP: 0.6269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512918  Sterimol/B1: 3.28692  Sterimol/B2: 4.31898  Sterimol/B3: 4.62302
  Sterimol/B4: 9.25883  Sterimol/L: 21.4009 
 
 Surface and Volume Properties
  Accessible surface: 714.418  Positive charged surface: 524.715  Negative charged surface: 189.703  Volume: 358.375
  Hydrophobic surface: 538.63  Hydrophilic surface: 175.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.