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IBS-ZINC02123570

MMsINC code: MMs01790765

Type: Neutral
Formula: C20H17N3O
SMILES:   O=C(NCCc1ccccc1)c1ncc2[nH]c3c(c2c1)cccc3
InChI:   InChI=1/C20H17N3O/c24-20(21-11-10-14-6-2-1-3-7-14)18-12-16-15-8-4-5-9-17(15)23-19(16)13-22-18/h1-9,12-13,23H,10-11H2,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.4235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -4.39174  SlogP: 3.68857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244831  Sterimol/B1: 3.61518  Sterimol/B2: 3.61717  Sterimol/B3: 3.61833
  Sterimol/B4: 5.52394  Sterimol/L: 20.273 
 
 Surface and Volume Properties
  Accessible surface: 600.64  Positive charged surface: 349.775  Negative charged surface: 238.111  Volume: 313.25
  Hydrophobic surface: 512.967  Hydrophilic surface: 87.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.