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MMsINC code: MMs00455521

Type: Tautomer
Formula: C₁₉H₁₈N₂O₂

SMILES:

O=C(N1CCc2c1cccc2)\C=C(\O)/N1CCc2c1cccc2

InChI:

InChI=1/C19H18N2O2/c22-18(20-11-9-14-5-1-3-7-16(14)20)13-19(23)21-12-10-15-6-2-4-8-17(15)21/h1-8,13,22H,9-12H2/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.798 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.80633	SlogP: 3.03774	Reactive groups: 0

Topological Properties
Globularity: 0.128136	Sterimol/B1: 3.20967	Sterimol/B2: 3.39251	Sterimol/B3: 5.36842
Sterimol/B4: 6.137	Sterimol/L: 15.135

Surface and Volume Properties
Accessible surface: 533.221	Positive charged surface: 349.869	Negative charged surface: 183.353	Volume: 301
Hydrophobic surface: 468.317	Hydrophilic surface: 64.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00455520
AURORAFEINCHEMIE-ZINC03027921