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CHEMBRIDGE-ZINC00971086

 MMsINC code: MMs00649104
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(C)c1ccccc1NC(=O)C=1C(NC(=O)NC=1C)c1cc(OC)ccc1
InChI:   InChI=1/C20H21N3O4/c1-12-17(19(24)22-15-9-4-5-10-16(15)27-3)18(23-20(25)21-12)13-7-6-8-14(11-13)26-2/h4-11,18H,1-3H3,(H,22,24)(H2,21,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.20658  SlogP: 3.0659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263747  Sterimol/B1: 2.56855  Sterimol/B2: 4.68014  Sterimol/B3: 5.02061
  Sterimol/B4: 10.9092  Sterimol/L: 12.9772 
 
 Surface and Volume Properties
  Accessible surface: 614.361  Positive charged surface: 414.792  Negative charged surface: 199.569  Volume: 345.75
  Hydrophobic surface: 485.863  Hydrophilic surface: 128.498
 
 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.