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PUBCHEM-ZINC03678661

 MMsINC code: MMs03040162
Type: Ionized
Formula: C24H29N2O3+
SMILES:   O(C)c1ccc(cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)C(C)(C)C
InChI:   InChI=1/C24H28N2O3/c1-24(2,3)14-10-11-20(28-4)17(12-14)22-21-16(13-19(26-22)23(27)29-5)15-8-6-7-9-18(15)25-21/h6-12,19,22,25-26H,13H2,1-5H3/p+1/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -5.97371  SlogP: 3.31997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298673  Sterimol/B1: 3.52806  Sterimol/B2: 6.02586  Sterimol/B3: 6.8334
  Sterimol/B4: 6.98889  Sterimol/L: 13.5252 
 
 Surface and Volume Properties
  Accessible surface: 682.365  Positive charged surface: 496.012  Negative charged surface: 182.715  Volume: 402.375
  Hydrophobic surface: 567.158  Hydrophilic surface: 115.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03040161
PUBCHEM-ZINC03678661