MMsINC Database Search


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MMsINC code: MMs01509358

Type: Neutral
Formula: C₁₅H₁₉NO₂

SMILES:

O=C(C)c1cc(NC(=O)CC2CCCC2)ccc1

InChI:

InChI=1/C15H19NO2/c1-11(17)13-7-4-8-14(10-13)16-15(18)9-12-5-2-3-6-12/h4,7-8,10,12H,2-3,5-6,9H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7771 kcal/mol

Physical Properties
Molecular Weight: 245.322 g/mol	logS: -4.06721	SlogP: 3.408	Reactive groups: 0

Topological Properties
Globularity: 0.0292544	Sterimol/B1: 2.57067	Sterimol/B2: 2.956	Sterimol/B3: 3.05714
Sterimol/B4: 7.00329	Sterimol/L: 14.9082

Surface and Volume Properties
Accessible surface: 497.814	Positive charged surface: 334.883	Negative charged surface: 162.932	Volume: 252.125
Hydrophobic surface: 420.266	Hydrophilic surface: 77.548

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.