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CHEMBRIDGE-ZINC04679374

 MMsINC code: MMs00776228
Type: Neutral
Formula: C22H26N2O5
SMILES:   O(CC(=O)NC1CCCCC1)c1ccc(cc1)\C=C/1\N=C(C)C(C(OC)=O)C\1=O
InChI:   InChI=1/C22H26N2O5/c1-14-20(22(27)28-2)21(26)18(23-14)12-15-8-10-17(11-9-15)29-13-19(25)24-16-6-4-3-5-7-16/h8-12,16,20H,3-7,13H2,1-2H3,(H,24,25)/b18-12-/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.459 g/mol  logS: -4.70222  SlogP: 2.688  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243933  Sterimol/B1: 1.99054  Sterimol/B2: 2.53045  Sterimol/B3: 4.90911
  Sterimol/B4: 7.14616  Sterimol/L: 23.6131 
 
 Surface and Volume Properties
  Accessible surface: 719.355  Positive charged surface: 504.786  Negative charged surface: 214.569  Volume: 383.25
  Hydrophobic surface: 591.881  Hydrophilic surface: 127.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.