MMsINC Database Search


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MMsINC code: MMs01855832

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(CC)c1cc2cc(ncc2cc1OCC)NCCO

InChI:

InChI=1/C15H20N2O3/c1-3-19-13-7-11-9-15(16-5-6-18)17-10-12(11)8-14(13)20-4-2/h7-10,18H,3-6H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8371 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.66498	SlogP: 2.4364	Reactive groups: 0

Topological Properties
Globularity: 0.0187289	Sterimol/B1: 2.47765	Sterimol/B2: 2.54039	Sterimol/B3: 2.78435
Sterimol/B4: 9.20163	Sterimol/L: 16.4795

Surface and Volume Properties
Accessible surface: 559.276	Positive charged surface: 422.453	Negative charged surface: 125.43	Volume: 273.875
Hydrophobic surface: 401.55	Hydrophilic surface: 157.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.