MMsINC Database Search


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MMsINC code: MMs02203287

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O=C1N(CCO)C(=O)c2c3c1ccc(NCCO)c3ccc2

InChI:

InChI=1/C16H16N2O4/c19-8-6-17-13-5-4-12-14-10(13)2-1-3-11(14)15(21)18(7-9-20)16(12)22/h1-5,17,19-20H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7003 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.20399	SlogP: 0.8323	Reactive groups: 0

Topological Properties
Globularity: 0.0353243	Sterimol/B1: 2.50526	Sterimol/B2: 3.02566	Sterimol/B3: 3.20186
Sterimol/B4: 7.48635	Sterimol/L: 15.9565

Surface and Volume Properties
Accessible surface: 514.976	Positive charged surface: 352.028	Negative charged surface: 151.877	Volume: 275.125
Hydrophobic surface: 352.202	Hydrophilic surface: 162.774

Pharmacophoric Properties
Hydrogen bond donors: 3	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.