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FDA-ZINC00403010

 MMsINC code: MMs01725138
Type: Ionized
Formula: C19H25N2O3+
SMILES:   Oc1ccc(cc1C(=O)N)C(O)C[NH2+]C(CCc1ccccc1)C
InChI:   InChI=1/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)/p+1/t13-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -3.14697  SlogP: 1.20467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734271  Sterimol/B1: 2.11016  Sterimol/B2: 2.26102  Sterimol/B3: 5.51898
  Sterimol/B4: 7.25301  Sterimol/L: 19.2549 
 
 Surface and Volume Properties
  Accessible surface: 623.01  Positive charged surface: 411.675  Negative charged surface: 211.335  Volume: 335.375
  Hydrophobic surface: 421.426  Hydrophilic surface: 201.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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MMs01725137
FDA-ZINC00403010