MMsINC Database Search


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MMsINC code: MMs00781882

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(N1CC(CC(C1)C)C)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C17H24N2O2/c1-4-16(20)18-15-7-5-14(6-8-15)17(21)19-10-12(2)9-13(3)11-19/h5-8,12-13H,4,9-11H2,1-3H3,(H,18,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9602 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.99393	SlogP: 3.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0682817	Sterimol/B1: 3.26394	Sterimol/B2: 3.57677	Sterimol/B3: 3.61832
Sterimol/B4: 6.29683	Sterimol/L: 16.0875

Surface and Volume Properties
Accessible surface: 551.846	Positive charged surface: 386.931	Negative charged surface: 164.915	Volume: 298.125
Hydrophobic surface: 416.43	Hydrophilic surface: 135.416

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

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.