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PUBCHEM-ZINC05160097

 MMsINC code: MMs03215838
Type: Ionized
Formula: C24H33N2O2+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1ccccc1C#Cc1cc(C)c(N(C)C)cc1
InChI:   InChI=1/C24H32N2O2/c1-18-15-19(12-14-22(18)26(5)6)11-13-20-9-7-8-10-23(20)28-17-21(27)16-25-24(2,3)4/h7-10,12,14-15,21,25,27H,16-17H2,1-6H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.54 g/mol  logS: -4.71448  SlogP: 2.56243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617178  Sterimol/B1: 2.24369  Sterimol/B2: 4.62176  Sterimol/B3: 6.18226
  Sterimol/B4: 9.67557  Sterimol/L: 19.2952 
 
 Surface and Volume Properties
  Accessible surface: 762.268  Positive charged surface: 551.163  Negative charged surface: 211.105  Volume: 420.75
  Hydrophobic surface: 668.096  Hydrophilic surface: 94.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03215837
PUBCHEM-ZINC05160097