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IFLAB-ZINC04315207

 MMsINC code: MMs02039268
Type: Tautomer
Formula: C20H23N3
SMILES:   [nH]1c2c(nc1C1CCN(CC1)Cc1cc(ccc1)C)cccc2
InChI:   InChI=1/C20H23N3/c1-15-5-4-6-16(13-15)14-23-11-9-17(10-12-23)20-21-18-7-2-3-8-19(18)22-20/h2-8,13,17H,9-12,14H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.425 g/mol  logS: -4.23808  SlogP: 4.51732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819299  Sterimol/B1: 2.27349  Sterimol/B2: 2.49718  Sterimol/B3: 5.97513
  Sterimol/B4: 6.65875  Sterimol/L: 17.5529 
 
 Surface and Volume Properties
  Accessible surface: 589.698  Positive charged surface: 388.946  Negative charged surface: 200.752  Volume: 320.5
  Hydrophobic surface: 544.828  Hydrophilic surface: 44.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02039267
IFLAB-ZINC04315207