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PUBCHEM-ZINC04717118

 MMsINC code: MMs03162696
Type: Neutral
Formula: C25H34N2O2
SMILES:   O=C(N(Cc1ccccc1)CCc1ccccc1)C(NC(=O)CCC)C(CC)C
InChI:   InChI=1/C25H34N2O2/c1-4-12-23(28)26-24(20(3)5-2)25(29)27(19-22-15-10-7-11-16-22)18-17-21-13-8-6-9-14-21/h6-11,13-16,20,24H,4-5,12,17-19H2,1-3H3,(H,26,28)/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -5.39728  SlogP: 4.85527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142759  Sterimol/B1: 2.49741  Sterimol/B2: 4.18859  Sterimol/B3: 7.04646
  Sterimol/B4: 8.19069  Sterimol/L: 19.091 
 
 Surface and Volume Properties
  Accessible surface: 713.317  Positive charged surface: 449.317  Negative charged surface: 264  Volume: 423.75
  Hydrophobic surface: 612.659  Hydrophilic surface: 100.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.