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PUBCHEM-ZINC06923386

 MMsINC code: MMs03903722
Type: Ionized
Formula: C25H26N3O+
SMILES:   On1c2c(cccc2)c(C([NH+]2CCCCC2)c2ncccc2)c1-c1ccccc1
InChI:   InChI=1/C25H25N3O/c29-28-22-15-6-5-13-20(22)23(24(28)19-11-3-1-4-12-19)25(21-14-7-8-16-26-21)27-17-9-2-10-18-27/h1,3-8,11-16,25,29H,2,9-10,17-18H2/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.503 g/mol  logS: -4.94831  SlogP: 4.1943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.596614  Sterimol/B1: 2.60346  Sterimol/B2: 5.43079  Sterimol/B3: 5.51729
  Sterimol/B4: 9.32971  Sterimol/L: 12.194 
 
 Surface and Volume Properties
  Accessible surface: 636.092  Positive charged surface: 418.21  Negative charged surface: 217.035  Volume: 398
  Hydrophobic surface: 586.054  Hydrophilic surface: 50.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03903721
PUBCHEM-ZINC06923386