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IBS-ZINC05025723

 MMsINC code: MMs01913983
Type: Neutral
Formula: C18H21N3O4
SMILES:   O1CCCC1CN\C(\C)=C/1\C(=O)N(c2ccc(cc2)C)C(=O)NC\1=O
InChI:   InChI=1/C18H21N3O4/c1-11-5-7-13(8-6-11)21-17(23)15(16(22)20-18(21)24)12(2)19-10-14-4-3-9-25-14/h5-8,14,19H,3-4,9-10H2,1-2H3,(H,20,22,24)/b15-12-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -3.76986  SlogP: 1.62042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540351  Sterimol/B1: 2.3835  Sterimol/B2: 3.44141  Sterimol/B3: 3.50571
  Sterimol/B4: 9.05384  Sterimol/L: 16.0797 
 
 Surface and Volume Properties
  Accessible surface: 597.87  Positive charged surface: 400.779  Negative charged surface: 197.09  Volume: 319
  Hydrophobic surface: 463.653  Hydrophilic surface: 134.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01913984
IBS-ZINC05025723