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NCID-ZINC01729534

 MMsINC code: MMs02352641
Type: Ionized
Formula: C26H38NO+
SMILES:   Oc1c(cc(cc1C[NH+](CC)CC)C1CC(CC(C1)C)(C)C)-c1ccccc1
InChI:   InChI=1/C26H37NO/c1-6-27(7-2)18-23-14-21(22-13-19(3)16-26(4,5)17-22)15-24(25(23)28)20-11-9-8-10-12-20/h8-12,14-15,19,22,28H,6-7,13,16-18H2,1-5H3/p+1/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.596 g/mol  logS: -8.44443  SlogP: 5.6801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14777  Sterimol/B1: 3.81333  Sterimol/B2: 3.96549  Sterimol/B3: 5.7001
  Sterimol/B4: 9.73831  Sterimol/L: 16.805 
 
 Surface and Volume Properties
  Accessible surface: 723.496  Positive charged surface: 528.555  Negative charged surface: 194.129  Volume: 427.75
  Hydrophobic surface: 599.588  Hydrophilic surface: 123.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02352640
NCID-ZINC01729534