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PUBCHEM-ZINC05161035

 MMsINC code: MMs03216509
Type: Neutral
Formula: C18H21N3O4
SMILES:   O(C)c1c2NC(OC)C3N(C=C(C3)\C=C\C(=O)N)C(=O)c2ccc1C
InChI:   InChI=1/C18H21N3O4/c1-10-4-6-12-15(16(10)24-2)20-17(25-3)13-8-11(5-7-14(19)22)9-21(13)18(12)23/h4-7,9,13,17,20H,8H2,1-3H3,(H2,19,22)/b7-5+/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.383 g/mol  logS: -2.70184  SlogP: 1.54152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944912  Sterimol/B1: 2.59193  Sterimol/B2: 4.62532  Sterimol/B3: 4.8884
  Sterimol/B4: 5.11094  Sterimol/L: 16.9675 
 
 Surface and Volume Properties
  Accessible surface: 579.476  Positive charged surface: 393.617  Negative charged surface: 185.859  Volume: 324.25
  Hydrophobic surface: 406.966  Hydrophilic surface: 172.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.