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CHEMDIV-ZINC04171228

 MMsINC code: MMs00930562
Type: Neutral
Formula: C24H33NO
SMILES:   OC1(CCC)C(CCC)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H33NO/c1-4-12-21-23(20-15-10-7-11-16-20)25-22(19-13-8-6-9-14-19)18(3)24(21,26)17-5-2/h6-11,13-16,18,21-23,25-26H,4-5,12,17H2,1-3H3/t18-,21-,22-,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.534 g/mol  logS: -5.7213  SlogP: 5.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300447  Sterimol/B1: 2.64475  Sterimol/B2: 4.98743  Sterimol/B3: 6.42643
  Sterimol/B4: 6.98638  Sterimol/L: 15.0573 
 
 Surface and Volume Properties
  Accessible surface: 600.023  Positive charged surface: 386.419  Negative charged surface: 213.604  Volume: 374.5
  Hydrophobic surface: 513.297  Hydrophilic surface: 86.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs00930563
CHEMDIV-ZINC04171228