MMsINC Database Search


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MMsINC code: MMs02863282

Type: Neutral
Formula: C₁₅H₁₆N₂O

SMILES:

O=C(N)C(CC)(c1ccccc1)c1ncccc1

InChI:

InChI=1/C15H16N2O/c1-2-15(14(16)18,12-8-4-3-5-9-12)13-10-6-7-11-17-13/h3-11H,2H2,1H3,(H2,16,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5856 kcal/mol

Physical Properties
Molecular Weight: 240.306 g/mol	logS: -2.9527	SlogP: 2.263	Reactive groups: 0

Topological Properties
Globularity: 0.345336	Sterimol/B1: 2.30783	Sterimol/B2: 3.44932	Sterimol/B3: 4.64196
Sterimol/B4: 7.09366	Sterimol/L: 11.6623

Surface and Volume Properties
Accessible surface: 454.014	Positive charged surface: 285.812	Negative charged surface: 168.202	Volume: 240.375
Hydrophobic surface: 358.11	Hydrophilic surface: 95.904

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.