MMsINC Database Search


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MMsINC code: MMs01919497

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9985 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.50339	SlogP: 2.83502	Reactive groups: 0

Topological Properties
Globularity: 0.0706845	Sterimol/B1: 2.49042	Sterimol/B2: 3.27325	Sterimol/B3: 3.78364
Sterimol/B4: 6.96518	Sterimol/L: 15.55

Surface and Volume Properties
Accessible surface: 531.655	Positive charged surface: 348.552	Negative charged surface: 183.104	Volume: 293.375
Hydrophobic surface: 395.335	Hydrophilic surface: 136.32

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.