MMsINC Database Search


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MMsINC code: MMs00071786

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(C)c1ccc(Nc2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C18H16N2O/c1-12-11-18(16-5-3-4-6-17(16)19-12)20-15-9-7-14(8-10-15)13(2)21/h3-11H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.4 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.2194	SlogP: 4.48942	Reactive groups: 0

Topological Properties
Globularity: 0.0375847	Sterimol/B1: 2.07209	Sterimol/B2: 2.34201	Sterimol/B3: 3.41279
Sterimol/B4: 7.79792	Sterimol/L: 15.9245

Surface and Volume Properties
Accessible surface: 518.141	Positive charged surface: 294.153	Negative charged surface: 218.488	Volume: 277.5
Hydrophobic surface: 449.455	Hydrophilic surface: 68.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.