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PUBCHEM-ZINC06044985

 MMsINC code: MMs03511458
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C)c1cc(ccc1)C(N1CCCCC1C(O)=O)c1ncccc1C
InChI:   InChI=1/C20H24N2O3/c1-14-7-6-11-21-18(14)19(15-8-5-9-16(13-15)25-2)22-12-4-3-10-17(22)20(23)24/h5-9,11,13,17,19H,3-4,10,12H2,1-2H3,(H,23,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.87985  SlogP: 3.52262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.263051  Sterimol/B1: 3.55314  Sterimol/B2: 5.63703  Sterimol/B3: 5.76087
  Sterimol/B4: 6.08511  Sterimol/L: 14.0147 
 
 Surface and Volume Properties
  Accessible surface: 564.669  Positive charged surface: 399.674  Negative charged surface: 164.995  Volume: 334.75
  Hydrophobic surface: 482.07  Hydrophilic surface: 82.599
 
 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


MMs03511459
PUBCHEM-ZINC06044985