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ENAMINE-ZINC03234352

MMsINC code: MMs01320877

Type: Neutral
Formula: C21H17N3O2
SMILES:   O(c1cc(ccc1)C(=O)NCc1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C21H17N3O2/c25-21(22-14-20-23-18-11-4-5-12-19(18)24-20)15-7-6-10-17(13-15)26-16-8-2-1-3-9-16/h1-13H,14H2,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.386 g/mol  logS: -5.33314  SlogP: 4.5516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582778  Sterimol/B1: 2.69227  Sterimol/B2: 3.63002  Sterimol/B3: 5.09491
  Sterimol/B4: 5.18657  Sterimol/L: 20.3019 
 
 Surface and Volume Properties
  Accessible surface: 631.331  Positive charged surface: 358.215  Negative charged surface: 273.115  Volume: 332.625
  Hydrophobic surface: 534.271  Hydrophilic surface: 97.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.