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CHEMBRIDGE-ZINC04679135

 MMsINC code: MMs00776201
Type: Neutral
Formula: C27H36N2O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)CN1CCC(CC1)C(=O)NC1CCCCCC1
InChI:   InChI=1/C27H36N2O2/c30-27(28-25-10-6-1-2-7-11-25)24-16-18-29(19-17-24)20-22-12-14-26(15-13-22)31-21-23-8-4-3-5-9-23/h3-5,8-9,12-15,24-25H,1-2,6-7,10-11,16-21H2,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.597 g/mol  logS: -5.5424  SlogP: 5.8494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409646  Sterimol/B1: 2.97006  Sterimol/B2: 3.67977  Sterimol/B3: 4.23411
  Sterimol/B4: 9.31072  Sterimol/L: 21.906 
 
 Surface and Volume Properties
  Accessible surface: 773.525  Positive charged surface: 545.444  Negative charged surface: 228.08  Volume: 442
  Hydrophobic surface: 725.44  Hydrophilic surface: 48.085
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00776202
CHEMBRIDGE-ZINC04679135