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IBS-ZINC01743260

MMsINC code: MMs01772212

Type: Neutral
Formula: C20H23N3O
SMILES:   O(C)c1ccccc1\C=C\C=N\N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C20H23N3O/c1-24-20-12-6-5-8-18(20)9-7-13-21-23-16-14-22(15-17-23)19-10-3-2-4-11-19/h2-13H,14-17H2,1H3/b9-7+,21-13+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=175.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.424 g/mol  logS: -3.68542  SlogP: 3.5164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249938  Sterimol/B1: 2.46109  Sterimol/B2: 3.34526  Sterimol/B3: 3.56279
  Sterimol/B4: 7.25819  Sterimol/L: 19.6911 
 
 Surface and Volume Properties
  Accessible surface: 625.398  Positive charged surface: 434.315  Negative charged surface: 191.083  Volume: 333.25
  Hydrophobic surface: 583.27  Hydrophilic surface: 42.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.