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ENAMINE-ZINC03600678

 MMsINC code: MMs01521054
Type: Neutral
Formula: C24H21N3O3
SMILES:   O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C24H21N3O3/c28-21(25-20-13-5-9-16-7-1-3-11-18(16)20)15-27-22(29)24(26-23(27)30)14-6-10-17-8-2-4-12-19(17)24/h1-5,7-9,11-13H,6,10,14-15H2,(H,25,28)(H,26,30)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.57756  SlogP: 3.87337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456861  Sterimol/B1: 2.5358  Sterimol/B2: 3.96046  Sterimol/B3: 5.79656
  Sterimol/B4: 6.04717  Sterimol/L: 18.7456 
 
 Surface and Volume Properties
  Accessible surface: 646.78  Positive charged surface: 363.488  Negative charged surface: 272.934  Volume: 374.375
  Hydrophobic surface: 535.283  Hydrophilic surface: 111.497
 
 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.