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PUBCHEM-ZINC03687911

 MMsINC code: MMs03042371
Type: Ionized
Formula: C24H33N2O+
SMILES:   O(CC)c1ccccc1-c1[nH]c2c(cc(cc2)C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O/c1-4-17(3)18-13-14-22-21(16-18)19(10-8-9-15-25)24(26-22)20-11-6-7-12-23(20)27-5-2/h6-7,11-14,16-17,26H,4-5,8-10,15,25H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.541 g/mol  logS: -6.57267  SlogP: 5.31167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181648  Sterimol/B1: 5.11467  Sterimol/B2: 5.64766  Sterimol/B3: 6.13819
  Sterimol/B4: 6.71675  Sterimol/L: 16.8672 
 
 Surface and Volume Properties
  Accessible surface: 725.46  Positive charged surface: 546.447  Negative charged surface: 174.65  Volume: 404.875
  Hydrophobic surface: 564.981  Hydrophilic surface: 160.479
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042370
PUBCHEM-ZINC03687911