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AURORAFEINCHEMIE-ZINC00486171

 MMsINC code: MMs00446958
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)=129.213 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: 0.299482  Sterimol/B1: 2.56499  Sterimol/B2: 3.03257  Sterimol/B3: 7.15401
  Sterimol/B4: 7.84368  Sterimol/L: 11.7838 
 
 Surface and Volume Properties
  Accessible surface: 503.472  Positive charged surface: 312.114  Negative charged surface: 191.358  Volume: 302.125
  Hydrophobic surface: 334.342  Hydrophilic surface: 169.13
 
 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


MMs00446959
AURORAFEINCHEMIE-ZINC00486171