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ENAMINE-ZINC03523984

 MMsINC code: MMs01490685
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)c1ccccc1C
InChI:   InChI=1/C24H23N3O2/c1-17-9-5-8-14-22(17)29-16-23(28)25-21(15-18-10-3-2-4-11-18)24-26-19-12-6-7-13-20(19)27-24/h2-14,21H,15-16H2,1H3,(H,25,28)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -5.61709  SlogP: 4.44579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455272  Sterimol/B1: 2.20192  Sterimol/B2: 5.12335  Sterimol/B3: 5.97029
  Sterimol/B4: 6.49571  Sterimol/L: 18.7167 
 
 Surface and Volume Properties
  Accessible surface: 669.976  Positive charged surface: 404.428  Negative charged surface: 265.548  Volume: 383.5
  Hydrophobic surface: 612.276  Hydrophilic surface: 57.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.