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PUBCHEM-ZINC06020679

 MMsINC code: MMs03495803
Type: Ionized
Formula: C21H26N3O2+
SMILES:   OC(C[NH2+]C(CCc1ccccc1)C)c1cc(c2[nH]ccc2c1)C(=O)N
InChI:   InChI=1/C21H25N3O2/c1-14(7-8-15-5-3-2-4-6-15)24-13-19(25)17-11-16-9-10-23-20(16)18(12-17)21(22)26/h2-6,9-12,14,19,23-25H,7-8,13H2,1H3,(H2,22,26)/p+1/t14-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.458 g/mol  logS: -3.79882  SlogP: 1.98037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486372  Sterimol/B1: 2.59425  Sterimol/B2: 3.09468  Sterimol/B3: 4.60138
  Sterimol/B4: 7.96985  Sterimol/L: 19.8009 
 
 Surface and Volume Properties
  Accessible surface: 665.389  Positive charged surface: 423.686  Negative charged surface: 235.714  Volume: 361.125
  Hydrophobic surface: 455.262  Hydrophilic surface: 210.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03495802
PUBCHEM-ZINC06020679