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PUBCHEM-ZINC05158792

 MMsINC code: MMs03214876
Type: Ionized
Formula: C24H33N2O+
SMILES:   O=C(N)C(CC[NH+](CC=C(C)C)CC=C(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H32N2O/c1-18(2)12-15-26(16-13-19(3)4)17-14-23(24(25)27)22-11-7-9-20-8-5-6-10-21(20)22/h5-13,23H,14-17H2,1-4H3,(H2,25,27)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.541 g/mol  logS: -5.84024  SlogP: 3.6161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142362  Sterimol/B1: 3.36998  Sterimol/B2: 3.67212  Sterimol/B3: 6.22653
  Sterimol/B4: 9.29652  Sterimol/L: 15.9365 
 
 Surface and Volume Properties
  Accessible surface: 703.075  Positive charged surface: 462.982  Negative charged surface: 232.177  Volume: 408.25
  Hydrophobic surface: 596.679  Hydrophilic surface: 106.396
 
 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:


MMs03214875
PUBCHEM-ZINC05158792