MMsINC Database Search


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MMsINC code: MMs00519617

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1888 kcal/mol

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

Topological Properties
Globularity: 0.356879	Sterimol/B1: 2.52983	Sterimol/B2: 3.71777	Sterimol/B3: 5.16792
Sterimol/B4: 8.60594	Sterimol/L: 12.5442

Surface and Volume Properties
Accessible surface: 506.179	Positive charged surface: 284.121	Negative charged surface: 222.058	Volume: 283.375
Hydrophobic surface: 450.547	Hydrophilic surface: 55.632

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.