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PUBCHEM-ZINC06257055

 MMsINC code: MMs03642627
Type: Neutral
Formula: C19H22N2O3
SMILES:   O(C)c1ccccc1C(N1CCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C19H22N2O3/c1-13-7-5-11-20-17(13)18(14-8-3-4-10-16(14)24-2)21-12-6-9-15(21)19(22)23/h3-5,7-8,10-11,15,18H,6,9,12H2,1-2H3,(H,22,23)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.749 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: 0.406262  Sterimol/B1: 2.53321  Sterimol/B2: 5.48524  Sterimol/B3: 6.01941
  Sterimol/B4: 6.52227  Sterimol/L: 11.728 
 
 Surface and Volume Properties
  Accessible surface: 528.631  Positive charged surface: 378.46  Negative charged surface: 150.172  Volume: 315
  Hydrophobic surface: 468.389  Hydrophilic surface: 60.242
 
 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


MMs03642628
PUBCHEM-ZINC06257055