MMsINC Database Search


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MMsINC code: MMs00463387

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C1N\C(=C/c2ccccc2)\C(=O)NC1C(CC)C

InChI:

InChI=1/C15H18N2O2/c1-3-10(2)13-15(19)16-12(14(18)17-13)9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3,(H,16,19)(H,17,18)/b12-9+/t10-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6666 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.66976	SlogP: 1.6882	Reactive groups: 0

Topological Properties
Globularity: 0.0706528	Sterimol/B1: 2.38659	Sterimol/B2: 2.41429	Sterimol/B3: 3.98228
Sterimol/B4: 7.00016	Sterimol/L: 13.7335

Surface and Volume Properties
Accessible surface: 480.928	Positive charged surface: 301.044	Negative charged surface: 179.884	Volume: 254.25
Hydrophobic surface: 341.286	Hydrophilic surface: 139.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.