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IBS-ZINC04734759

 MMsINC code: MMs01890906
Type: Neutral
Formula: C21H21N3O4
SMILES:   Oc1ccc(cc1)C1n2c3c(nc2NC(C)=C1C(OCCOC)=O)cccc3
InChI:   InChI=1/C21H21N3O4/c1-13-18(20(26)28-12-11-27-2)19(14-7-9-15(25)10-8-14)24-17-6-4-3-5-16(17)23-21(24)22-13/h3-10,19,25H,11-12H2,1-2H3,(H,22,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -4.79071  SlogP: 3.3159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129071  Sterimol/B1: 2.47246  Sterimol/B2: 3.86736  Sterimol/B3: 4.67271
  Sterimol/B4: 9.6301  Sterimol/L: 17.2878 
 
 Surface and Volume Properties
  Accessible surface: 630.056  Positive charged surface: 425.873  Negative charged surface: 204.182  Volume: 355.875
  Hydrophobic surface: 489.358  Hydrophilic surface: 140.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.