MMsINC Database Search


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MMsINC code: MMs00984434

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NC(C)c1ccccc1)Cn1cccc1

InChI:

InChI=1/C14H16N2O/c1-12(13-7-3-2-4-8-13)15-14(17)11-16-9-5-6-10-16/h2-10,12H,11H2,1H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9552 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -1.98979	SlogP: 2.7274	Reactive groups: 0

Topological Properties
Globularity: 0.0980775	Sterimol/B1: 2.04496	Sterimol/B2: 3.45992	Sterimol/B3: 3.89348
Sterimol/B4: 5.87013	Sterimol/L: 15.2952

Surface and Volume Properties
Accessible surface: 487.652	Positive charged surface: 287.172	Negative charged surface: 200.479	Volume: 240.375
Hydrophobic surface: 404.748	Hydrophilic surface: 82.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.