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CHEMDIV-ZINC04872543

 MMsINC code: MMs00958960
Type: Ionized
Formula: C25H42N3O2+
SMILES:   O=C(NC(CC(C)C)C(=O)NC(Cc1ccccc1)CC[NH+](C)C)C1CCCCC1
InChI:   InChI=1/C25H41N3O2/c1-19(2)17-23(27-24(29)21-13-9-6-10-14-21)25(30)26-22(15-16-28(3)4)18-20-11-7-5-8-12-20/h5,7-8,11-12,19,21-23H,6,9-10,13-18H2,1-4H3,(H,26,30)(H,27,29)/p+1/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.63 g/mol  logS: -5.25426  SlogP: 2.35967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954006  Sterimol/B1: 2.46562  Sterimol/B2: 2.78886  Sterimol/B3: 4.77914
  Sterimol/B4: 11.9724  Sterimol/L: 17.536 
 
 Surface and Volume Properties
  Accessible surface: 737.365  Positive charged surface: 566.671  Negative charged surface: 170.695  Volume: 460.125
  Hydrophobic surface: 608.221  Hydrophilic surface: 129.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00958959
CHEMDIV-ZINC04872543