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NCID-ZINC05028669

 MMsINC code: MMs02429711
Type: Neutral
Formula: C23H24N4O10
SMILES:   O(C(=O)CNC(=O)C(NC(=O)CNC(OCc1ccccc1)=O)CC(OC)=O)c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C23H24N4O10/c1-35-20(29)11-18(26-19(28)12-25-23(32)36-14-15-5-3-2-4-6-15)22(31)24-13-21(30)37-17-9-7-16(8-10-17)27(33)34/h2-10,18H,11-14H2,1H3,(H,24,31)(H,25,32)(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.463 g/mol  logS: -5.17379  SlogP: 0.8571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0316601  Sterimol/B1: 2.20351  Sterimol/B2: 3.06307  Sterimol/B3: 4.8582
  Sterimol/B4: 9.8182  Sterimol/L: 26.8872 
 
 Surface and Volume Properties
  Accessible surface: 863.623  Positive charged surface: 508.386  Negative charged surface: 355.238  Volume: 447.875
  Hydrophobic surface: 568.289  Hydrophilic surface: 295.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.