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CHEMBRIDGE-ZINC04646786

 MMsINC code: MMs00774128
Type: Neutral
Formula: C28H32N2O2
SMILES:   O=C(NCCCCc1ccccc1)c1ccc(cc1)C(=O)NCCCCc1ccccc1
InChI:   InChI=1/C28H32N2O2/c31-27(29-21-9-7-15-23-11-3-1-4-12-23)25-17-19-26(20-18-25)28(32)30-22-10-8-16-24-13-5-2-6-14-24/h1-6,11-14,17-20H,7-10,15-16,21-22H2,(H,29,31)(H,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7526 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: 0.0167753  Sterimol/B1: 2.10137  Sterimol/B2: 3.61785  Sterimol/B3: 3.61846
  Sterimol/B4: 7.68406  Sterimol/L: 28.7856 
 
 Surface and Volume Properties
  Accessible surface: 840.892  Positive charged surface: 524.167  Negative charged surface: 316.725  Volume: 449
  Hydrophobic surface: 753.146  Hydrophilic surface: 87.746
 
 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.