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PUBCHEM-ZINC05220374

 MMsINC code: MMs03224892
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)C=1c2c(cccc2)C(N=C(C(OC)C)C=1Nc1ccncc1)C(O)=O
InChI:   InChI=1/C20H21N3O4/c1-12(26-2)16-18(22-13-8-10-21-11-9-13)19(27-3)15-7-5-4-6-14(15)17(23-16)20(24)25/h4-12,17H,1-3H3,(H,21,22)(H,24,25)/t12-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -3.36309  SlogP: 3.2194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187561  Sterimol/B1: 2.48365  Sterimol/B2: 3.36024  Sterimol/B3: 5.86276
  Sterimol/B4: 8.27807  Sterimol/L: 14.6889 
 
 Surface and Volume Properties
  Accessible surface: 572.322  Positive charged surface: 418.236  Negative charged surface: 154.086  Volume: 344.125
  Hydrophobic surface: 434.754  Hydrophilic surface: 137.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03224893
PUBCHEM-ZINC05220374