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NCID-ZINC05340685

 MMsINC code: MMs02453189
Type: Neutral
Formula: C30H47NO
SMILES:   OC(CN(CCCCC(C)C)CCCCC(C)C)c1c2c(c3CCCCc3c1)cccc2
InChI:   InChI=1/C30H47NO/c1-23(2)13-9-11-19-31(20-12-10-14-24(3)4)22-30(32)29-21-25-15-5-6-16-26(25)27-17-7-8-18-28(27)29/h7-8,17-18,21,23-24,30,32H,5-6,9-16,19-20,22H2,1-4H3/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.712 g/mol  logS: -9.98763  SlogP: 7.80204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772762  Sterimol/B1: 2.78845  Sterimol/B2: 3.15268  Sterimol/B3: 5.02897
  Sterimol/B4: 13.4266  Sterimol/L: 19.6967 
 
 Surface and Volume Properties
  Accessible surface: 850.052  Positive charged surface: 618.393  Negative charged surface: 222.542  Volume: 497
  Hydrophobic surface: 735.967  Hydrophilic surface: 114.085
 
 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


MMs02453190
NCID-ZINC05340685