MMsINC Database Search


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MMsINC code: MMs00760093

Type: Neutral
Formula: C₁₅H₂₃NO₂

SMILES:

O(C)C1CCCCC1NCc1ccc(OC)cc1

InChI:

InChI=1/C15H23NO2/c1-17-13-9-7-12(8-10-13)11-16-14-5-3-4-6-15(14)18-2/h7-10,14-16H,3-6,11H2,1-2H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5441 kcal/mol

Physical Properties
Molecular Weight: 249.354 g/mol	logS: -2.27432	SlogP: 3.0088	Reactive groups: 0

Topological Properties
Globularity: 0.0926514	Sterimol/B1: 2.5187	Sterimol/B2: 4.29229	Sterimol/B3: 4.57807
Sterimol/B4: 4.9835	Sterimol/L: 16.0719

Surface and Volume Properties
Accessible surface: 514.724	Positive charged surface: 409.128	Negative charged surface: 105.596	Volume: 265.5
Hydrophobic surface: 489.008	Hydrophilic surface: 25.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00760094
CHEMBRIDGE-ZINC04030878