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PUBCHEM-ZINC03678674

 MMsINC code: MMs03040180
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O(CC)c1cc(cc(C)c1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)C
InChI:   InChI=1/C23H26N2O3/c1-5-28-19-11-13(2)10-14(3)20(19)22-21-16(12-18(25-22)23(26)27-4)15-8-6-7-9-17(15)24-21/h6-11,18,22,24-25H,5,12H2,1-4H3/p+1/t18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.22918  SlogP: 3.02941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322766  Sterimol/B1: 2.57825  Sterimol/B2: 4.71147  Sterimol/B3: 8.4063
  Sterimol/B4: 8.87357  Sterimol/L: 15.3846 
 
 Surface and Volume Properties
  Accessible surface: 648.561  Positive charged surface: 442.275  Negative charged surface: 202.895  Volume: 381.75
  Hydrophobic surface: 571.507  Hydrophilic surface: 77.054
 
 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:


MMs03040179
PUBCHEM-ZINC03678674