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ENAMINE-ZINC03277148

 MMsINC code: MMs01345836
Type: Neutral
Formula: C24H24N2O4
SMILES:   o1cccc1CNc1ccccc1C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C24H24N2O4/c27-23(26-22-13-5-8-17-7-1-2-10-19(17)22)16-30-24(28)20-11-3-4-12-21(20)25-15-18-9-6-14-29-18/h1-4,6-7,9-12,14,22,25H,5,8,13,15-16H2,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -5.92387  SlogP: 4.60417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643306  Sterimol/B1: 2.36909  Sterimol/B2: 5.18764  Sterimol/B3: 6.46338
  Sterimol/B4: 7.46678  Sterimol/L: 18.2147 
 
 Surface and Volume Properties
  Accessible surface: 716.08  Positive charged surface: 427.569  Negative charged surface: 288.511  Volume: 389.375
  Hydrophobic surface: 628.09  Hydrophilic surface: 87.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.