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CHEMDIV-ZINC04571720

 MMsINC code: MMs00938122
Type: Neutral
Formula: C18H27N3O4
SMILES:   O(CCCNC(=O)C(NC(=O)CNC(=O)C)c1ccc(cc1)C)CC
InChI:   InChI=1/C18H27N3O4/c1-4-25-11-5-10-19-18(24)17(15-8-6-13(2)7-9-15)21-16(23)12-20-14(3)22/h6-9,17H,4-5,10-12H2,1-3H3,(H,19,24)(H,20,22)(H,21,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.431 g/mol  logS: -3.02905  SlogP: 0.92672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044225  Sterimol/B1: 2.95706  Sterimol/B2: 3.55729  Sterimol/B3: 4.27409
  Sterimol/B4: 7.92899  Sterimol/L: 21.4467 
 
 Surface and Volume Properties
  Accessible surface: 696.464  Positive charged surface: 488.973  Negative charged surface: 207.491  Volume: 351.125
  Hydrophobic surface: 534.385  Hydrophilic surface: 162.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.