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PUBCHEM-ZINC03739637

 MMsINC code: MMs03065914
Type: Ionized
Formula: C25H27N2O+
SMILES:   O(c1cc(ccc1)-c1[nH]c2c(cc(cc2)C)c1CCCC[NH3+])c1ccccc1
InChI:   InChI=1/C25H26N2O/c1-18-13-14-24-23(16-18)22(12-5-6-15-26)25(27-24)19-8-7-11-21(17-19)28-20-9-3-2-4-10-20/h2-4,7-11,13-14,16-17,27H,5-6,12,15,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.504 g/mol  logS: -6.43213  SlogP: 5.50019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825226  Sterimol/B1: 2.51033  Sterimol/B2: 4.06583  Sterimol/B3: 5.92302
  Sterimol/B4: 9.70801  Sterimol/L: 18.6795 
 
 Surface and Volume Properties
  Accessible surface: 717.927  Positive charged surface: 487.369  Negative charged surface: 226.048  Volume: 396.25
  Hydrophobic surface: 614.551  Hydrophilic surface: 103.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs03065913
PUBCHEM-ZINC03739637