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IBS-ZINC00538436

MMsINC code: MMs01750143

Type: Neutral
Formula: C21H23N3O2
SMILES:   O=C1N(N=C(CC1)C(=O)Nc1ccc(cc1)C(C)C)c1cc(ccc1)C
InChI:   InChI=1/C21H23N3O2/c1-14(2)16-7-9-17(10-8-16)22-21(26)19-11-12-20(25)24(23-19)18-6-4-5-15(3)13-18/h4-10,13-14H,11-12H2,1-3H3,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=117.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -5.90641  SlogP: 4.23992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443271  Sterimol/B1: 2.26951  Sterimol/B2: 2.68217  Sterimol/B3: 4.32264
  Sterimol/B4: 9.50695  Sterimol/L: 17.9094 
 
 Surface and Volume Properties
  Accessible surface: 648.406  Positive charged surface: 404.942  Negative charged surface: 243.465  Volume: 350.25
  Hydrophobic surface: 526.43  Hydrophilic surface: 121.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.