MMsINC Database Search


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MMsINC code: MMs00588714

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(N(C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3146 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.40874	SlogP: 3.6036	Reactive groups: 0

Topological Properties
Globularity: 0.0373584	Sterimol/B1: 2.45979	Sterimol/B2: 2.85268	Sterimol/B3: 3.47221
Sterimol/B4: 9.88616	Sterimol/L: 13.3822

Surface and Volume Properties
Accessible surface: 510.771	Positive charged surface: 317.872	Negative charged surface: 182.7	Volume: 280.875
Hydrophobic surface: 465.248	Hydrophilic surface: 45.523

Pharmacophoric Properties
Hydrogen bond donors: 0	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.