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PUBCHEM-ZINC00743504

 MMsINC code: MMs02735809
Type: Neutral
Formula: C25H34N2O
SMILES:   O=C(N(Cc1ccc(N(C)C)cc1)CCc1ccccc1)CCC1CCCC1
InChI:   InChI=1/C25H34N2O/c1-26(2)24-15-12-23(13-16-24)20-27(19-18-22-8-4-3-5-9-22)25(28)17-14-21-10-6-7-11-21/h3-5,8-9,12-13,15-16,21H,6-7,10-11,14,17-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.56 g/mol  logS: -5.86499  SlogP: 5.56067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674611  Sterimol/B1: 3.00416  Sterimol/B2: 3.08086  Sterimol/B3: 4.43789
  Sterimol/B4: 11.4318  Sterimol/L: 17.8188 
 
 Surface and Volume Properties
  Accessible surface: 706.658  Positive charged surface: 519.548  Negative charged surface: 187.11  Volume: 413.625
  Hydrophobic surface: 676.203  Hydrophilic surface: 30.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.