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ENAMINE-ZINC03461979

 MMsINC code: MMs01457651
Type: Neutral
Formula: C21H24N2O4
SMILES:   O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)Nc1ccccc1C(CC)C
InChI:   InChI=1/C21H24N2O4/c1-4-14(2)18-10-5-6-11-19(18)23-20(25)13-27-21(26)16-8-7-9-17(12-16)22-15(3)24/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -5.67862  SlogP: 3.954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266931  Sterimol/B1: 1.969  Sterimol/B2: 2.44137  Sterimol/B3: 4.94519
  Sterimol/B4: 8.83934  Sterimol/L: 19.2458 
 
 Surface and Volume Properties
  Accessible surface: 684.644  Positive charged surface: 422.439  Negative charged surface: 262.205  Volume: 361.125
  Hydrophobic surface: 516.452  Hydrophilic surface: 168.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.