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CHEMBRIDGE-ZINC01050518

 MMsINC code: MMs00653053
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-/m1/s1

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Potential Energy
Epot(MMFF94)=38.9116 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: 0.226408  Sterimol/B1: 2.11111  Sterimol/B2: 4.87448  Sterimol/B3: 6.65126
  Sterimol/B4: 8.0472  Sterimol/L: 14.8696 
 
 Surface and Volume Properties
  Accessible surface: 627.082  Positive charged surface: 462.959  Negative charged surface: 164.123  Volume: 358.875
  Hydrophobic surface: 485.188  Hydrophilic surface: 141.894
 
 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.