MMsINC Database Search


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MMsINC code: MMs00125719

Type: Neutral
Formula: C₁₇H₂₄N₂O

SMILES:

OC(c1ccc(cc1)C(C)C)c1n(C)c(nc1)C(C)C

InChI:

InChI=1/C17H24N2O/c1-11(2)13-6-8-14(9-7-13)16(20)15-10-18-17(12(3)4)19(15)5/h6-12,16,20H,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4751 kcal/mol

Physical Properties
Molecular Weight: 272.392 g/mol	logS: -3.47514	SlogP: 4.2033	Reactive groups: 0

Topological Properties
Globularity: 0.117284	Sterimol/B1: 2.3059	Sterimol/B2: 3.58751	Sterimol/B3: 4.34496
Sterimol/B4: 7.11938	Sterimol/L: 16.1052

Surface and Volume Properties
Accessible surface: 545.671	Positive charged surface: 381.419	Negative charged surface: 164.252	Volume: 295.625
Hydrophobic surface: 413.326	Hydrophilic surface: 132.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.