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CHEMBRIDGE-ZINC01050515

 MMsINC code: MMs00653052
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1C2=C(NC=3N(C)C(=O)N(C)C(=O)C=3C2c2ccc(cc2)C(OC)=O)CCC1
InChI:   InChI=1/C21H21N3O5/c1-23-18-17(19(26)24(2)21(23)28)15(16-13(22-18)5-4-6-14(16)25)11-7-9-12(10-8-11)20(27)29-3/h7-10,15,22H,4-6H2,1-3H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -3.59362  SlogP: 1.9025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.233308  Sterimol/B1: 2.3674  Sterimol/B2: 5.32442  Sterimol/B3: 6.67408
  Sterimol/B4: 7.95691  Sterimol/L: 14.8587 
 
 Surface and Volume Properties
  Accessible surface: 621.966  Positive charged surface: 458.943  Negative charged surface: 163.023  Volume: 359
  Hydrophobic surface: 479.346  Hydrophilic surface: 142.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.