MMsINC Database Search


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MMsINC code: MMs00849656

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1ncc(cc1)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H16N2O/c1-10-4-7-14(16-9-10)17-15(18)13-6-5-11(2)12(3)8-13/h4-9H,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7846 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -3.5163	SlogP: 3.25916	Reactive groups: 0

Topological Properties
Globularity: 0.00800146	Sterimol/B1: 2.49622	Sterimol/B2: 2.50717	Sterimol/B3: 3.6277
Sterimol/B4: 4.69529	Sterimol/L: 16.0734

Surface and Volume Properties
Accessible surface: 494.145	Positive charged surface: 306.491	Negative charged surface: 187.654	Volume: 250.375
Hydrophobic surface: 439.548	Hydrophilic surface: 54.597

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.