MMsINC Database Search


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MMsINC code: MMs03235490

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O=C(C(\C=C(/C=C/C(=O)NO)\C)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H22N2O3/c1-12(5-10-16(20)18-22)11-13(2)17(21)14-6-8-15(9-7-14)19(3)4/h5-11,13,22H,1-4H3,(H,18,20)/b10-5+,12-11-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.642 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.43833	SlogP: 2.5793	Reactive groups: 0

Topological Properties
Globularity: 0.0920411	Sterimol/B1: 2.15978	Sterimol/B2: 2.55403	Sterimol/B3: 5.57706
Sterimol/B4: 9.37594	Sterimol/L: 14.8484

Surface and Volume Properties
Accessible surface: 587.976	Positive charged surface: 385.969	Negative charged surface: 202.006	Volume: 310
Hydrophobic surface: 409.816	Hydrophilic surface: 178.16

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.