MMsINC Database Search


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MMsINC code: MMs03050670

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1nc(cc1N)-c1ccc(OCCOc2ccccc2)cc1

InChI:

InChI=1/C17H16N2O3/c18-17-12-16(19-22-17)13-6-8-15(9-7-13)21-11-10-20-14-4-2-1-3-5-14/h1-9,12H,10-11,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3662 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.35365	SlogP: 3.3816	Reactive groups: 0

Topological Properties
Globularity: 0.0250452	Sterimol/B1: 3.00081	Sterimol/B2: 3.31925	Sterimol/B3: 3.31971
Sterimol/B4: 4.02934	Sterimol/L: 20.3282

Surface and Volume Properties
Accessible surface: 572.404	Positive charged surface: 342.57	Negative charged surface: 229.834	Volume: 283.5
Hydrophobic surface: 446.261	Hydrophilic surface: 126.143

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