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AURORAFEINCHEMIE-ZINC00486173

 MMsINC code: MMs00446960
Type: Neutral
Formula: C18H21N3O
SMILES:   OC(C(N(C(C#N)c1ccc(N)cc1)C)C)c1ccccc1
InChI:   InChI=1/C18H21N3O/c1-13(18(22)15-6-4-3-5-7-15)21(2)17(12-19)14-8-10-16(20)11-9-14/h3-11,13,17-18,22H,20H2,1-2H3/t13-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.386 g/mol  logS: -3.24715  SlogP: 3.07838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081517  Sterimol/B1: 2.05758  Sterimol/B2: 4.03432  Sterimol/B3: 4.31699
  Sterimol/B4: 5.3518  Sterimol/L: 17.1845 
 
 Surface and Volume Properties
  Accessible surface: 545.915  Positive charged surface: 321.955  Negative charged surface: 223.96  Volume: 304.25
  Hydrophobic surface: 378.071  Hydrophilic surface: 167.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00446961
AURORAFEINCHEMIE-ZINC00486173