MMsINC Database Search


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MMsINC code: MMs01231338

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)NC2CCCCCCC2)c1C

InChI:

InChI=1/C19H24N2O2/c1-14-17(18(21-23-14)15-10-6-5-7-11-15)19(22)20-16-12-8-3-2-4-9-13-16/h5-7,10-11,16H,2-4,8-9,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.177 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -5.38751	SlogP: 4.49272	Reactive groups: 0

Topological Properties
Globularity: 0.0850716	Sterimol/B1: 2.33904	Sterimol/B2: 3.17845	Sterimol/B3: 3.82601
Sterimol/B4: 9.87526	Sterimol/L: 14.5288

Surface and Volume Properties
Accessible surface: 549.26	Positive charged surface: 328.681	Negative charged surface: 220.579	Volume: 315.375
Hydrophobic surface: 489.537	Hydrophilic surface: 59.723

Pharmacophoric Properties
Hydrogen bond donors: 1	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.