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IBS-ZINC04424046

 MMsINC code: MMs01885961
Type: Neutral
Formula: C27H39NO
SMILES:   OC1(CCCCCC)C(CCC)C(NC(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C27H39NO/c1-4-6-7-14-20-27(29)21(3)25(22-16-10-8-11-17-22)28-26(24(27)15-5-2)23-18-12-9-13-19-23/h8-13,16-19,21,24-26,28-29H,4-7,14-15,20H2,1-3H3/t21-,24-,25+,26+,27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.615 g/mol  logS: -7.26696  SlogP: 7.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13492  Sterimol/B1: 4.11686  Sterimol/B2: 4.59384  Sterimol/B3: 4.61515
  Sterimol/B4: 8.65269  Sterimol/L: 18.3097 
 
 Surface and Volume Properties
  Accessible surface: 696.645  Positive charged surface: 474.83  Negative charged surface: 221.815  Volume: 433.375
  Hydrophobic surface: 607.927  Hydrophilic surface: 88.718
 
 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: 0
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Ions/Tautomers related molecules


MMs01885962
IBS-ZINC04424046