MMsINC Database Search


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MMsINC code: MMs00520561

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1C(C)(C)C(O)(N(CCc2c3c([nH]c2)cccc3)C1=O)C

InChI:

InChI=1/C16H20N2O3/c1-15(2)16(3,20)18(14(19)21-15)9-8-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,17,20H,8-9H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9626 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.8371	SlogP: 2.64967	Reactive groups: 0

Topological Properties
Globularity: 0.0755439	Sterimol/B1: 2.45484	Sterimol/B2: 4.37056	Sterimol/B3: 4.7384
Sterimol/B4: 5.2183	Sterimol/L: 15.0381

Surface and Volume Properties
Accessible surface: 509.509	Positive charged surface: 301.002	Negative charged surface: 203.375	Volume: 280
Hydrophobic surface: 329.534	Hydrophilic surface: 179.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.