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ENAMINE-ZINC06640471

 MMsINC code: MMs01689000
Type: Neutral
Formula: C25H23N3O2
SMILES:   O=C(NCC(c1ccccc1)c1c2c([nH]c1)cccc2)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C25H23N3O2/c1-17(29)28-20-13-11-19(12-14-20)25(30)27-15-22(18-7-3-2-4-8-18)23-16-26-24-10-6-5-9-21(23)24/h2-14,16,22,26H,15H2,1H3,(H,27,30)(H,28,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.50219  SlogP: 4.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107719  Sterimol/B1: 2.81475  Sterimol/B2: 4.04853  Sterimol/B3: 6.15781
  Sterimol/B4: 7.21173  Sterimol/L: 19.7925 
 
 Surface and Volume Properties
  Accessible surface: 699.003  Positive charged surface: 398.302  Negative charged surface: 296.417  Volume: 393.25
  Hydrophobic surface: 566.68  Hydrophilic surface: 132.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.