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PUBCHEM-ZINC03736758

 MMsINC code: MMs03064188
Type: Ionized
Formula: C24H31N2O3+
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1C1[NH2+]CCc2c1[nH]c1c2cc(OC)cc1
InChI:   InChI=1/C24H30N2O3/c1-24(2,3)18-13-20(28-5)17(12-21(18)29-6)22-23-15(9-10-25-22)16-11-14(27-4)7-8-19(16)26-23/h7-8,11-13,22,25-26H,9-10H2,1-6H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -5.35285  SlogP: 3.79557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104119  Sterimol/B1: 3.52017  Sterimol/B2: 4.70316  Sterimol/B3: 4.71742
  Sterimol/B4: 6.38178  Sterimol/L: 18.5872 
 
 Surface and Volume Properties
  Accessible surface: 699.206  Positive charged surface: 572.094  Negative charged surface: 121.523  Volume: 407.625
  Hydrophobic surface: 592.6  Hydrophilic surface: 106.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03064187
PUBCHEM-ZINC03736758