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PUBCHEM-ZINC05794680

 MMsINC code: MMs03389290
Type: Ionized
Formula: C25H38N3O+
SMILES:   OC(CN(\C=C\c1ccc(N(CC)CC)cc1)c1ccccc1)C[NH+](CC)CC
InChI:   InChI=1/C25H37N3O/c1-5-26(6-2)20-25(29)21-28(23-12-10-9-11-13-23)19-18-22-14-16-24(17-15-22)27(7-3)8-4/h9-19,25,29H,5-8,20-21H2,1-4H3/p+1/b19-18+/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.599 g/mol  logS: -4.25997  SlogP: 3.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796284  Sterimol/B1: 2.43671  Sterimol/B2: 3.33166  Sterimol/B3: 6.20211
  Sterimol/B4: 11.2521  Sterimol/L: 16.6424 
 
 Surface and Volume Properties
  Accessible surface: 764.281  Positive charged surface: 537.096  Negative charged surface: 227.185  Volume: 447.75
  Hydrophobic surface: 636.978  Hydrophilic surface: 127.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03389289
PUBCHEM-ZINC05794680