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PUBCHEM-ZINC03075092

 MMsINC code: MMs02989926
Type: Neutral
Formula: C26H31NO
SMILES:   O1C(=CC(C2CCCCC12N1CCCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H31NO/c1-4-12-21(13-5-1)23-20-25(22-14-6-2-7-15-22)28-26(17-9-8-16-24(23)26)27-18-10-3-11-19-27/h1-2,4-7,12-15,20,23-24H,3,8-11,16-19H2/t23-,24+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.54 g/mol  logS: -5.85714  SlogP: 6.2139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.404776  Sterimol/B1: 3.18213  Sterimol/B2: 3.80953  Sterimol/B3: 6.66549
  Sterimol/B4: 9.70423  Sterimol/L: 14.2788 
 
 Surface and Volume Properties
  Accessible surface: 623.81  Positive charged surface: 419.844  Negative charged surface: 203.966  Volume: 390.875
  Hydrophobic surface: 619.135  Hydrophilic surface: 4.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.