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PUBCHEM-ZINC03689150

 MMsINC code: MMs03042907
Type: Ionized
Formula: C24H33N2O+
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2c(cccc2C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C24H32N2O/c1-4-17(3)20-10-8-11-22-21(9-6-7-16-25)23(26-24(20)22)18-12-14-19(15-13-18)27-5-2/h8,10-15,17,26H,4-7,9,16,25H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.541 g/mol  logS: -6.25922  SlogP: 5.31167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889093  Sterimol/B1: 2.48564  Sterimol/B2: 4.63769  Sterimol/B3: 5.59351
  Sterimol/B4: 9.12668  Sterimol/L: 16.8228 
 
 Surface and Volume Properties
  Accessible surface: 726.914  Positive charged surface: 547.078  Negative charged surface: 175.07  Volume: 404.125
  Hydrophobic surface: 567.026  Hydrophilic surface: 159.888
 
 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:


MMs03042906
PUBCHEM-ZINC03689150