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PUBCHEM-ZINC02928528

 MMsINC code: MMs02961100
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C)c1ccc(cc1)-c1n(CCC(=O)Nc2cc(ccc2)C)c(C)c(c1)C(OCC)=O
InChI:   InChI=1/C25H28N2O4/c1-5-31-25(29)22-16-23(19-9-11-21(30-4)12-10-19)27(18(22)3)14-13-24(28)26-20-8-6-7-17(2)15-20/h6-12,15-16H,5,13-14H2,1-4H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.54227  SlogP: 5.25244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366821  Sterimol/B1: 2.54899  Sterimol/B2: 3.7485  Sterimol/B3: 4.56316
  Sterimol/B4: 10.1223  Sterimol/L: 20.5749 
 
 Surface and Volume Properties
  Accessible surface: 753.458  Positive charged surface: 494.389  Negative charged surface: 259.068  Volume: 421.375
  Hydrophobic surface: 641.168  Hydrophilic surface: 112.29
 
 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.