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CHEMDIV-ZINC04076929

 MMsINC code: MMs00925020
Type: Ionized
Formula: C21H22N3O5-
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)/p-1

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Potential Energy
Epot(MMFF94)=69.1913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.423 g/mol  logS: -4.40098  SlogP: 2.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617929  Sterimol/B1: 2.51804  Sterimol/B2: 3.1718  Sterimol/B3: 4.37825
  Sterimol/B4: 10.4954  Sterimol/L: 17.5024 
 
 Surface and Volume Properties
  Accessible surface: 677.522  Positive charged surface: 429.252  Negative charged surface: 248.27  Volume: 373.5
  Hydrophobic surface: 505.229  Hydrophilic surface: 172.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00925019
CHEMDIV-ZINC04076929