MMsINC Database Search


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MMsINC code: MMs03280023

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC)c1cccc(\C=N\NC(=O)c2ccccc2C)c1O

InChI:

InChI=1/C17H18N2O3/c1-3-22-15-10-6-8-13(16(15)20)11-18-19-17(21)14-9-5-4-7-12(14)2/h4-11,20H,3H2,1-2H3,(H,19,21)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.208 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.02771	SlogP: 2.86322	Reactive groups: 0

Topological Properties
Globularity: 0.00690813	Sterimol/B1: 2.19352	Sterimol/B2: 2.39238	Sterimol/B3: 2.43535
Sterimol/B4: 7.76631	Sterimol/L: 18.1711

Surface and Volume Properties
Accessible surface: 568.603	Positive charged surface: 367.453	Negative charged surface: 201.151	Volume: 293
Hydrophobic surface: 450.47	Hydrophilic surface: 118.133

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.