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CHEMDIV-ZINC04076929

 MMsINC code: MMs00925019
Type: Neutral
Formula: C21H23N3O5
SMILES:   O(C)c1cc(ccc1)-c1nn2c(N=C(C)C(CCC(O)=O)=C2C)c1C(OCC)=O
InChI:   InChI=1/C21H23N3O5/c1-5-29-21(27)18-19(14-7-6-8-15(11-14)28-4)23-24-13(3)16(9-10-17(25)26)12(2)22-20(18)24/h6-8,11H,5,9-10H2,1-4H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=94.2453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.431 g/mol  logS: -4.14053  SlogP: 3.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651454  Sterimol/B1: 2.19368  Sterimol/B2: 2.42722  Sterimol/B3: 5.19252
  Sterimol/B4: 10.303  Sterimol/L: 17.9518 
 
 Surface and Volume Properties
  Accessible surface: 687.609  Positive charged surface: 430.73  Negative charged surface: 256.879  Volume: 375.25
  Hydrophobic surface: 494.821  Hydrophilic surface: 192.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00925020
CHEMDIV-ZINC04076929