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CHEMDIV-ZINC01774762

 MMsINC code: MMs00868075
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C(=O)c1ccc(Nc2c3c(ncc2C(OCC)=O)c(cc(c3)C)C)cc1)CCCC
InChI:   InChI=1/C25H28N2O4/c1-5-7-12-31-24(28)18-8-10-19(11-9-18)27-23-20-14-16(3)13-17(4)22(20)26-15-21(23)25(29)30-6-2/h8-11,13-15H,5-7,12H2,1-4H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -6.363  SlogP: 5.72884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158405  Sterimol/B1: 2.79946  Sterimol/B2: 6.49905  Sterimol/B3: 7.73296
  Sterimol/B4: 8.99762  Sterimol/L: 18.1317 
 
 Surface and Volume Properties
  Accessible surface: 767.502  Positive charged surface: 543.653  Negative charged surface: 221.176  Volume: 420.75
  Hydrophobic surface: 633.205  Hydrophilic surface: 134.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.