MMsINC Database Search


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MMsINC code: MMs00436382

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)N(C(C)C)C(C)C)c1ccccc1

InChI:

InChI=1/C17H24N2O2/c1-12(2)19(13(3)4)17(21)14-10-16(20)18(11-14)15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5983 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.64364	SlogP: 2.6849	Reactive groups: 0

Topological Properties
Globularity: 0.0980361	Sterimol/B1: 2.0945	Sterimol/B2: 3.89858	Sterimol/B3: 4.13869
Sterimol/B4: 6.81858	Sterimol/L: 14.9579

Surface and Volume Properties
Accessible surface: 530.91	Positive charged surface: 338.447	Negative charged surface: 192.462	Volume: 299.375
Hydrophobic surface: 409.982	Hydrophilic surface: 120.928

Pharmacophoric Properties
Hydrogen bond donors: 0	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.