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NCID-ZINC05340685

 MMsINC code: MMs02453190
Type: Ionized
Formula: C30H48NO+
SMILES:   OC(C[NH+](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/p+1/t30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.72 g/mol  logS: -9.96324  SlogP: 6.38494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841435  Sterimol/B1: 3.35213  Sterimol/B2: 4.94369  Sterimol/B3: 5.29722
  Sterimol/B4: 11.8354  Sterimol/L: 20.0321 
 
 Surface and Volume Properties
  Accessible surface: 859.653  Positive charged surface: 658.52  Negative charged surface: 191.732  Volume: 506.75
  Hydrophobic surface: 749.627  Hydrophilic surface: 110.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02453189
NCID-ZINC05340685