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AURORAFEINCHEMIE-ZINC04072757

 MMsINC code: MMs00466174
Type: Neutral
Formula: C25H29NO
SMILES:   O(CC(NCCC(c1ccccc1)c1ccccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C25H29NO/c1-20-10-9-15-24(18-20)27-19-21(2)26-17-16-25(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-15,18,21,25-26H,16-17,19H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.513 g/mol  logS: -5.67693  SlogP: 5.57412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106204  Sterimol/B1: 2.77895  Sterimol/B2: 4.48871  Sterimol/B3: 5.98323
  Sterimol/B4: 6.96551  Sterimol/L: 17.5413 
 
 Surface and Volume Properties
  Accessible surface: 703.377  Positive charged surface: 441.017  Negative charged surface: 262.36  Volume: 391.625
  Hydrophobic surface: 668.091  Hydrophilic surface: 35.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00466175
AURORAFEINCHEMIE-ZINC04072757