MMsINC Database Search


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MMsINC code: MMs00316866

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)/C(=N\OC(=O)CCc1ccccc1)/N

InChI:

InChI=1/C17H18N2O3/c1-21-15-10-8-14(9-11-15)17(18)19-22-16(20)12-7-13-5-3-2-4-6-13/h2-6,8-11H,7,12H2,1H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.005 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.922	SlogP: 2.49147	Reactive groups: 0

Topological Properties
Globularity: 0.0270673	Sterimol/B1: 1.969	Sterimol/B2: 3.61633	Sterimol/B3: 3.61926
Sterimol/B4: 6.42103	Sterimol/L: 20.1794

Surface and Volume Properties
Accessible surface: 588.048	Positive charged surface: 376.538	Negative charged surface: 211.509	Volume: 292.75
Hydrophobic surface: 472.717	Hydrophilic surface: 115.331

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.