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IBS-ZINC02279668

 MMsINC code: MMs01822643
Type: Neutral
Formula: C20H22N2O4
SMILES:   O(C)c1ccccc1C(=O)N\C(=C/c1ccccc1)\C(=O)NCCCO
InChI:   InChI=1/C20H22N2O4/c1-26-18-11-6-5-10-16(18)19(24)22-17(20(25)21-12-7-13-23)14-15-8-3-2-4-9-15/h2-6,8-11,14,23H,7,12-13H2,1H3,(H,21,25)(H,22,24)/b17-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -4.09246  SlogP: 1.9647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590925  Sterimol/B1: 3.19939  Sterimol/B2: 4.00553  Sterimol/B3: 4.29788
  Sterimol/B4: 7.74388  Sterimol/L: 16.4265 
 
 Surface and Volume Properties
  Accessible surface: 639.137  Positive charged surface: 438.962  Negative charged surface: 200.175  Volume: 344.125
  Hydrophobic surface: 527.569  Hydrophilic surface: 111.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.