MMsINC Database Search


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MMsINC code: MMs01919495

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)C(C)(C)C)C)C

InChI:

InChI=1/C17H22N2O2/c1-11-6-7-12-9-13(15(20)18-14(12)8-11)10-19(5)16(21)17(2,3)4/h6-9H,10H2,1-5H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6419 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.37795	SlogP: 2.83502	Reactive groups: 0

Topological Properties
Globularity: 0.0974898	Sterimol/B1: 3.03654	Sterimol/B2: 3.78501	Sterimol/B3: 4.93251
Sterimol/B4: 5.47924	Sterimol/L: 15.5044

Surface and Volume Properties
Accessible surface: 527.463	Positive charged surface: 351.957	Negative charged surface: 175.507	Volume: 290.5
Hydrophobic surface: 398.385	Hydrophilic surface: 129.078

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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Ions/Tautomers related molecules: no related molecules available.