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ENAMINE-ZINC00552799

MMsINC code: MMs01233008

Type: Neutral
Formula: C21H17N3O
SMILES:   O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)c1cc(ccc1)C
InChI:   InChI=1/C21H17N3O/c1-15-6-4-8-17(12-15)21(25)22-18-9-5-7-16(13-18)19-14-24-11-3-2-10-20(24)23-19/h2-14H,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.9259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.387 g/mol  logS: -5.45481  SlogP: 4.60832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156471  Sterimol/B1: 2.48647  Sterimol/B2: 2.66445  Sterimol/B3: 3.67386
  Sterimol/B4: 9.26245  Sterimol/L: 17.8408 
 
 Surface and Volume Properties
  Accessible surface: 605.439  Positive charged surface: 329.114  Negative charged surface: 276.325  Volume: 323
  Hydrophobic surface: 540.25  Hydrophilic surface: 65.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.