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NCID-ZINC05706706

 MMsINC code: MMs02487436
Type: Neutral
Formula: C24H29N3O7
SMILES:   O(Cc1ccccc1)C(=O)N(C(CCCCN)C(=O)NCC(O)=O)C(OCc1ccccc1)=O
InChI:   InChI=1/C24H29N3O7/c25-14-8-7-13-20(22(30)26-15-21(28)29)27(23(31)33-16-18-9-3-1-4-10-18)24(32)34-17-19-11-5-2-6-12-19/h1-6,9-12,20H,7-8,13-17,25H2,(H,26,30)(H,28,29)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.51 g/mol  logS: -4.19895  SlogP: 3.1932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197803  Sterimol/B1: 4.97448  Sterimol/B2: 5.1164  Sterimol/B3: 7.19237
  Sterimol/B4: 7.67185  Sterimol/L: 18.5337 
 
 Surface and Volume Properties
  Accessible surface: 795.263  Positive charged surface: 510.572  Negative charged surface: 284.691  Volume: 443.875
  Hydrophobic surface: 535.276  Hydrophilic surface: 259.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.