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COMGENEX-ZINC05952606

MMsINC code: MMs01175923

Type: Neutral
Formula: C18H17N3O
SMILES:   O=C(NCC)c1cnn(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H17N3O/c1-2-19-18(22)16-13-20-21(15-11-7-4-8-12-15)17(16)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -4.40731  SlogP: 3.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434896  Sterimol/B1: 2.99041  Sterimol/B2: 3.16472  Sterimol/B3: 3.88799
  Sterimol/B4: 7.07028  Sterimol/L: 16.1411 
 
 Surface and Volume Properties
  Accessible surface: 537.819  Positive charged surface: 335.589  Negative charged surface: 202.231  Volume: 292.875
  Hydrophobic surface: 468.131  Hydrophilic surface: 69.688
 
 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.