MMsINC Database Search


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MMsINC code: MMs00519618

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

o1cccc1C(=O)N1CCn2c(ccc2)C1c1ccccc1

InChI:

InChI=1/C18H16N2O2/c21-18(16-9-5-13-22-16)20-12-11-19-10-4-8-15(19)17(20)14-6-2-1-3-7-14/h1-10,13,17H,11-12H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.079 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.35138	SlogP: 3.6884	Reactive groups: 0

Topological Properties
Globularity: 0.144005	Sterimol/B1: 2.39629	Sterimol/B2: 3.39335	Sterimol/B3: 4.41355
Sterimol/B4: 9.16026	Sterimol/L: 12.5371

Surface and Volume Properties
Accessible surface: 509.703	Positive charged surface: 306.803	Negative charged surface: 202.901	Volume: 285.125
Hydrophobic surface: 475.767	Hydrophilic surface: 33.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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.