MMsINC Database Search


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MMsINC code: MMs01228949

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(Nc1cccnc1)C(CC)c1ccccc1

InChI:

InChI=1/C15H16N2O/c1-2-14(12-7-4-3-5-8-12)15(18)17-13-9-6-10-16-11-13/h3-11,14H,2H2,1H3,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4112 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.87519	SlogP: 3.2139	Reactive groups: 0

Topological Properties
Globularity: 0.158992	Sterimol/B1: 2.37433	Sterimol/B2: 3.55025	Sterimol/B3: 3.90855
Sterimol/B4: 7.48618	Sterimol/L: 13.1219

Surface and Volume Properties
Accessible surface: 482.242	Positive charged surface: 318.489	Negative charged surface: 163.753	Volume: 247
Hydrophobic surface: 414.836	Hydrophilic surface: 67.406

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.