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CHEMBRIDGE-ZINC04614072

 MMsINC code: MMs00773220
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NCCCCc1ccccc1)c1ccccc1C(=O)NCCCCc1ccccc1
InChI:   InChI=1/C28H32N2O2/c31-27(29-21-11-9-17-23-13-3-1-4-14-23)25-19-7-8-20-26(25)28(32)30-22-12-10-18-24-15-5-2-6-16-24/h1-8,13-16,19-20H,9-12,17-18,21-22H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.576 g/mol  logS: -6.76986  SlogP: 5.19194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252284  Sterimol/B1: 2.60451  Sterimol/B2: 3.3225  Sterimol/B3: 4.02194
  Sterimol/B4: 12.4093  Sterimol/L: 22.4773 
 
 Surface and Volume Properties
  Accessible surface: 833.138  Positive charged surface: 531.82  Negative charged surface: 301.318  Volume: 451.625
  Hydrophobic surface: 767.293  Hydrophilic surface: 65.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.