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PUBCHEM-ZINC03689777

 MMsINC code: MMs03043254
Type: Ionized
Formula: C25H27N2O+
SMILES:   O(C)c1ccc(cc1)-c1[nH]c2c(cc(cc2)-c2ccccc2)c1CCCC[NH3+]
InChI:   InChI=1/C25H26N2O/c1-28-21-13-10-19(11-14-21)25-22(9-5-6-16-26)23-17-20(12-15-24(23)27-25)18-7-3-2-4-8-18/h2-4,7-8,10-15,17,27H,5-6,9,16,26H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.504 g/mol  logS: -6.65226  SlogP: 5.07507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689821  Sterimol/B1: 3.16345  Sterimol/B2: 4.27218  Sterimol/B3: 4.42523
  Sterimol/B4: 9.22015  Sterimol/L: 20.2129 
 
 Surface and Volume Properties
  Accessible surface: 711.24  Positive charged surface: 504.998  Negative charged surface: 199.078  Volume: 396.875
  Hydrophobic surface: 600.07  Hydrophilic surface: 111.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03043253
PUBCHEM-ZINC03689777