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MMsINC code: MMs00109500

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O=C(NC(Cc1c2c([nH]c1)cccc2)C)c1ccccc1

InChI:

InChI=1/C18H18N2O/c1-13(20-18(21)14-7-3-2-4-8-14)11-15-12-19-17-10-6-5-9-16(15)17/h2-10,12-13,19H,11H2,1H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0926 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -3.97749	SlogP: 3.52887	Reactive groups: 0

Topological Properties
Globularity: 0.181403	Sterimol/B1: 2.10761	Sterimol/B2: 2.64395	Sterimol/B3: 4.31589
Sterimol/B4: 9.81596	Sterimol/L: 12.5236

Surface and Volume Properties
Accessible surface: 510.965	Positive charged surface: 298.677	Negative charged surface: 209.386	Volume: 286.625
Hydrophobic surface: 413.601	Hydrophilic surface: 97.364

Pharmacophoric Properties
Hydrogen bond donors: 2	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.