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PUBCHEM-ZINC02006752

 MMsINC code: MMs02846755
Type: Ionized
Formula: C25H34NO4+
SMILES:   O(C)c1c2-c3c(CC4[NH+](CCc(cc1OC)c24)CCCCCC)ccc(O)c3OC
InChI:   InChI=1/C25H33NO4/c1-5-6-7-8-12-26-13-11-17-15-20(28-2)25(30-4)23-21(17)18(26)14-16-9-10-19(27)24(29-3)22(16)23/h9-10,15,18,27H,5-8,11-14H2,1-4H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.55 g/mol  logS: -5.88989  SlogP: 3.79894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696962  Sterimol/B1: 3.49661  Sterimol/B2: 4.86913  Sterimol/B3: 6.23791
  Sterimol/B4: 6.86081  Sterimol/L: 18.5167 
 
 Surface and Volume Properties
  Accessible surface: 720.59  Positive charged surface: 589.231  Negative charged surface: 131.108  Volume: 423.25
  Hydrophobic surface: 634.114  Hydrophilic surface: 86.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02846754
PUBCHEM-ZINC02006752