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PUBCHEM-ZINC02928615

 MMsINC code: MMs02961110
Type: Neutral
Formula: C25H28N2O4
SMILES:   O(C)c1ccc(cc1)-c1n(CCC(=O)NCc2ccccc2)c(C)c(c1)C(OCC)=O
InChI:   InChI=1/C25H28N2O4/c1-4-31-25(29)22-16-23(20-10-12-21(30-3)13-11-20)27(18(22)2)15-14-24(28)26-17-19-8-6-5-7-9-19/h5-13,16H,4,14-15,17H2,1-3H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -5.01239  SlogP: 4.88812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678346  Sterimol/B1: 2.43998  Sterimol/B2: 4.00243  Sterimol/B3: 5.63741
  Sterimol/B4: 10.1759  Sterimol/L: 20.0178 
 
 Surface and Volume Properties
  Accessible surface: 764.525  Positive charged surface: 499.556  Negative charged surface: 264.969  Volume: 418.25
  Hydrophobic surface: 643.118  Hydrophilic surface: 121.407
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.