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MMsINC code: MMs00431326

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

o1cnc(C(=O)Nc2cc3CCCc3cc2)c1-c1cc(OC)ccc1

InChI:

InChI=1/C20H18N2O3/c1-24-17-7-3-6-15(11-17)19-18(21-12-25-19)20(23)22-16-9-8-13-4-2-5-14(13)10-16/h3,6-12H,2,4-5H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7905 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -6.1289	SlogP: 4.09114	Reactive groups: 0

Topological Properties
Globularity: 0.0622724	Sterimol/B1: 2.23868	Sterimol/B2: 2.32139	Sterimol/B3: 4.67888
Sterimol/B4: 10.6009	Sterimol/L: 15.8399

Surface and Volume Properties
Accessible surface: 601.81	Positive charged surface: 424.105	Negative charged surface: 177.704	Volume: 320.75
Hydrophobic surface: 499.703	Hydrophilic surface: 102.107

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.