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NCID-ZINC01724405

MMsINC code: MMs02348419

Type: Ionized
Formula: C27H26NO+
SMILES:   O=C(CC[NH+](Cc1ccccc1)Cc1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C27H25NO/c29-27(26-16-15-24-13-7-8-14-25(24)19-26)17-18-28(20-22-9-3-1-4-10-22)21-23-11-5-2-6-12-23/h1-16,19H,17-18,20-21H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.7359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.511 g/mol  logS: -6.85889  SlogP: 5.2307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589975  Sterimol/B1: 2.5169  Sterimol/B2: 3.68038  Sterimol/B3: 4.20216
  Sterimol/B4: 10.0942  Sterimol/L: 19.8197 
 
 Surface and Volume Properties
  Accessible surface: 684.665  Positive charged surface: 397.483  Negative charged surface: 277.728  Volume: 408.25
  Hydrophobic surface: 638.689  Hydrophilic surface: 45.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02348418
NCID-ZINC01724405