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PUBCHEM-ZINC05161001

 MMsINC code: MMs03216491
Type: Neutral
Formula: C18H21N3O4
SMILES:   O(C)C1Nc2c(ccc(C)c2O)C(=O)N2C1CC(=C2)\C=C/C(=O)NC
InChI:   InChI=1/C18H21N3O4/c1-10-4-6-12-15(16(10)23)20-17(25-3)13-8-11(5-7-14(22)19-2)9-21(13)18(12)24/h4-7,9,13,17,20,23H,8H2,1-3H3,(H,19,22)/b7-5-/t13-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=173.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.18352  SlogP: 1.49922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612594  Sterimol/B1: 3.24877  Sterimol/B2: 3.50577  Sterimol/B3: 4.24855
  Sterimol/B4: 7.74452  Sterimol/L: 15.6884 
 
 Surface and Volume Properties
  Accessible surface: 578.179  Positive charged surface: 429.101  Negative charged surface: 149.078  Volume: 320.25
  Hydrophobic surface: 459.695  Hydrophilic surface: 118.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.