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PUBCHEM-ZINC06256760

 MMsINC code: MMs03642276
Type: Neutral
Formula: C27H36N2O2
SMILES:   O=C(NC(C(C)C)C(=O)NC1CCCCCCC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H36N2O2/c1-20(2)25(27(31)28-23-18-12-4-3-5-13-19-23)29-26(30)24(21-14-8-6-9-15-21)22-16-10-7-11-17-22/h6-11,14-17,20,23-25H,3-5,12-13,18-19H2,1-2H3,(H,28,31)(H,29,30)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.597 g/mol  logS: -6.63984  SlogP: 5.1884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111706  Sterimol/B1: 2.63615  Sterimol/B2: 3.1404  Sterimol/B3: 6.38566
  Sterimol/B4: 9.71116  Sterimol/L: 18.0515 
 
 Surface and Volume Properties
  Accessible surface: 739.303  Positive charged surface: 481.512  Negative charged surface: 257.791  Volume: 438.25
  Hydrophobic surface: 664.555  Hydrophilic surface: 74.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.