MMsINC Database Search


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MMsINC code: MMs00083862

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N

InChI:

InChI=1/C18H16N2O2/c1-2-22-13-9-7-12(8-10-13)17-11-15(18(19)21)14-5-3-4-6-16(14)20-17/h3-11H,2H2,1H3,(H2,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6935 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.99831	SlogP: 3.3994	Reactive groups: 0

Topological Properties
Globularity: 0.00479378	Sterimol/B1: 2.38111	Sterimol/B2: 2.38644	Sterimol/B3: 4.80234
Sterimol/B4: 5.9237	Sterimol/L: 17.3649

Surface and Volume Properties
Accessible surface: 541.536	Positive charged surface: 317.557	Negative charged surface: 212.326	Volume: 284.125
Hydrophobic surface: 395.493	Hydrophilic surface: 146.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.