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NCID-ZINC05208751

MMsINC code: MMs02449211

Type: Tautomer
Formula: C26H47N
SMILES:   N1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C
InChI:   InChI=1/C26H47N/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-17-27-24)23(20)14-16-25(21,22)4/h18-24,27H,6-17H2,1-5H3/t19-,20+,21-,22-,23+,24+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=222.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.669 g/mol  logS: -9.49677  SlogP: 7.0596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097908  Sterimol/B1: 3.05753  Sterimol/B2: 3.8888  Sterimol/B3: 4.05885
  Sterimol/B4: 8.5963  Sterimol/L: 16.8059 
 
 Surface and Volume Properties
  Accessible surface: 648.679  Positive charged surface: 510.315  Negative charged surface: 138.364  Volume: 421.625
  Hydrophobic surface: 542.391  Hydrophilic surface: 106.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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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MMs02449210
NCID-ZINC05208751