MMsINC Database Search


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MMsINC code: MMs00619425

Type: Neutral
Formula: C₁₃H₁₉NO

SMILES:

O=C(Nc1ccc(cc1)C)C(CC)CC

InChI:

InChI=1/C13H19NO/c1-4-11(5-2)13(15)14-12-8-6-10(3)7-9-12/h6-9,11H,4-5H2,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.722 kcal/mol

Physical Properties
Molecular Weight: 205.301 g/mol	logS: -3.50223	SlogP: 3.36972	Reactive groups: 0

Topological Properties
Globularity: 0.082976	Sterimol/B1: 2.37379	Sterimol/B2: 2.85089	Sterimol/B3: 3.94519
Sterimol/B4: 6.25996	Sterimol/L: 13.8432

Surface and Volume Properties
Accessible surface: 456.012	Positive charged surface: 306.069	Negative charged surface: 149.943	Volume: 225.875
Hydrophobic surface: 386.649	Hydrophilic surface: 69.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.