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PUBCHEM-ZINC05572847

 MMsINC code: MMs03310652
Type: Neutral
Formula: C27H29NO
SMILES:   O(CCN(CC)CC)c1ccc(cc1)C=1c2c(CC=1c1ccccc1)cccc2
InChI:   InChI=1/C27H29NO/c1-3-28(4-2)18-19-29-24-16-14-22(15-17-24)27-25-13-9-8-12-23(25)20-26(27)21-10-6-5-7-11-21/h5-17H,3-4,18-20H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.535 g/mol  logS: -6.51925  SlogP: 5.73966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703013  Sterimol/B1: 2.47633  Sterimol/B2: 5.84905  Sterimol/B3: 6.8426
  Sterimol/B4: 7.03507  Sterimol/L: 17.7785 
 
 Surface and Volume Properties
  Accessible surface: 714.616  Positive charged surface: 485.394  Negative charged surface: 229.222  Volume: 414
  Hydrophobic surface: 668.461  Hydrophilic surface: 46.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs03310653
PUBCHEM-ZINC05572847