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IBS-ZINC05490107

 MMsINC code: MMs01953644
Type: Neutral
Formula: C21H23N3O5
SMILES:   O=C\1N(CCC=2CCCCC=2)C(=O)NC(=O)/C/1=C/Nc1cc(ccc1)C(OC)=O
InChI:   InChI=1/C21H23N3O5/c1-29-20(27)15-8-5-9-16(12-15)22-13-17-18(25)23-21(28)24(19(17)26)11-10-14-6-3-2-4-7-14/h5-6,8-9,12-13,22H,2-4,7,10-11H2,1H3,(H,23,25,28)/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -4.64384  SlogP: 2.7379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162349  Sterimol/B1: 2.05624  Sterimol/B2: 2.81796  Sterimol/B3: 3.06767
  Sterimol/B4: 10.5128  Sterimol/L: 19.1328 
 
 Surface and Volume Properties
  Accessible surface: 677.171  Positive charged surface: 446.112  Negative charged surface: 231.06  Volume: 369.125
  Hydrophobic surface: 486.669  Hydrophilic surface: 190.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.