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PUBCHEM-ZINC06257089

 MMsINC code: MMs03642677
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C)c1ccc(cc1)C(N1CCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C19H22N2O3/c1-13-5-3-11-20-17(13)18(14-7-9-15(24-2)10-8-14)21-12-4-6-16(21)19(22)23/h3,5,7-11,16,18H,4,6,12H2,1-2H3,(H,22,23)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.396 g/mol  logS: -2.67808  SlogP: 3.13252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228296  Sterimol/B1: 2.02716  Sterimol/B2: 3.54641  Sterimol/B3: 6.78151
  Sterimol/B4: 8.00171  Sterimol/L: 14.9051 
 
 Surface and Volume Properties
  Accessible surface: 555.393  Positive charged surface: 402.802  Negative charged surface: 152.592  Volume: 319.375
  Hydrophobic surface: 482.087  Hydrophilic surface: 73.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03642678
PUBCHEM-ZINC06257089