MMsINC Database Search


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MMsINC code: MMs03463157

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1ccccc1\C=C\C(=O)c1ncc(nc1)CC(C)C

InChI:

InChI=1/C17H18N2O2/c1-12(2)9-14-10-19-15(11-18-14)17(21)8-7-13-5-3-4-6-16(13)20/h3-8,10-12,20H,9H2,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.186 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.7838	SlogP: 3.27677	Reactive groups: 1

Topological Properties
Globularity: 0.0143286	Sterimol/B1: 2.67237	Sterimol/B2: 3.10784	Sterimol/B3: 3.34329
Sterimol/B4: 5.77434	Sterimol/L: 17.9699

Surface and Volume Properties
Accessible surface: 549.588	Positive charged surface: 360.02	Negative charged surface: 189.568	Volume: 284.375
Hydrophobic surface: 412.884	Hydrophilic surface: 136.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.