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NCID-ZINC04411124

 MMsINC code: MMs02385796
Type: Neutral
Formula: C30H43NO
SMILES:   OC(CN(CCCCC)CCCCC)c1cc(c2c(c1)c1c(cc(cc1)C(C)C)cc2)C
InChI:   InChI=1/C30H43NO/c1-6-8-10-16-31(17-11-9-7-2)21-30(32)26-18-23(5)27-14-13-25-19-24(22(3)4)12-15-28(25)29(27)20-26/h12-15,18-20,22,30,32H,6-11,16-17,21H2,1-5H3/t30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.68 g/mol  logS: -9.90667  SlogP: 8.23612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709224  Sterimol/B1: 2.55483  Sterimol/B2: 3.295  Sterimol/B3: 6.33474
  Sterimol/B4: 11.8778  Sterimol/L: 20.0381 
 
 Surface and Volume Properties
  Accessible surface: 849.669  Positive charged surface: 581.504  Negative charged surface: 246.385  Volume: 486.75
  Hydrophobic surface: 726.709  Hydrophilic surface: 122.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02385797
NCID-ZINC04411124