MMsINC Database Search


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MMsINC code: MMs00746522

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(NC1CCCCCC1)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C17H24N2O2/c1-12-9-10-15(11-13(12)2)19-17(21)16(20)18-14-7-5-3-4-6-8-14/h9-11,14H,3-8H2,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8508 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -4.69374	SlogP: 3.08094	Reactive groups: 0

Topological Properties
Globularity: 0.0468342	Sterimol/B1: 3.47573	Sterimol/B2: 4.13532	Sterimol/B3: 4.18087
Sterimol/B4: 4.37545	Sterimol/L: 17.8445

Surface and Volume Properties
Accessible surface: 561.113	Positive charged surface: 381.839	Negative charged surface: 179.274	Volume: 294.125
Hydrophobic surface: 470.704	Hydrophilic surface: 90.409

Pharmacophoric Properties
Hydrogen bond donors: 2	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.