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CHEMBRIDGE-ZINC04987603

MMsINC code: MMs00820438

Type: Neutral
Formula: C25H39N3O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1OC)CN(CCCN(C)C)CCCN(C)C
InChI:   InChI=1/C25H39N3O2/c1-26(2)15-9-17-28(18-10-16-27(3)4)20-23-13-14-24(29-5)25(19-23)30-21-22-11-7-6-8-12-22/h6-8,11-14,19H,9-10,15-18,20-21H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.606 g/mol  logS: -3.32431  SlogP: 4.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184641  Sterimol/B1: 2.37687  Sterimol/B2: 3.51462  Sterimol/B3: 6.40716
  Sterimol/B4: 13.0334  Sterimol/L: 17.5129 
 
 Surface and Volume Properties
  Accessible surface: 818.065  Positive charged surface: 675.38  Negative charged surface: 142.686  Volume: 449.875
  Hydrophobic surface: 788.587  Hydrophilic surface: 29.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0

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Ions/Tautomers related molecules


MMs00820439
CHEMBRIDGE-ZINC04987603