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CHEMDIV-ZINC06858138

 MMsINC code: MMs01047667
Type: Ionized
Formula: C28H38N3O+
SMILES:   O=C(NCCC[NH+]1CCCCC1C)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2
InChI:   InChI=1/C28H37N3O/c1-22-11-13-24(14-12-22)20-31-21-25(26-9-3-4-10-27(26)31)15-16-28(32)29-17-7-19-30-18-6-5-8-23(30)2/h3-4,9-14,21,23H,5-8,15-20H2,1-2H3,(H,29,32)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.632 g/mol  logS: -5.05676  SlogP: 4.16059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294688  Sterimol/B1: 2.43521  Sterimol/B2: 2.53374  Sterimol/B3: 5.0401
  Sterimol/B4: 9.31705  Sterimol/L: 23.3303 
 
 Surface and Volume Properties
  Accessible surface: 819.749  Positive charged surface: 592.082  Negative charged surface: 223.29  Volume: 470.375
  Hydrophobic surface: 725.658  Hydrophilic surface: 94.091
 
 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:


MMs01047666
CHEMDIV-ZINC06858138