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MMsINC code: MMs00109499

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0319 kcal/mol

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

Topological Properties
Globularity: 0.160478	Sterimol/B1: 2.09648	Sterimol/B2: 3.93936	Sterimol/B3: 4.12698
Sterimol/B4: 8.36019	Sterimol/L: 14.4788

Surface and Volume Properties
Accessible surface: 531.13	Positive charged surface: 307.074	Negative charged surface: 220.119	Volume: 287.125
Hydrophobic surface: 440.65	Hydrophilic surface: 90.48

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.