MMsINC Database Search


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MMsINC code: MMs02693362

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccc(OCC)cc1)c1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-2-21-16-10-8-14(9-11-16)12-18-19-17(20)13-22-15-6-4-3-5-7-15/h3-12H,2,13H2,1H3,(H,19,20)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3377 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.99256	SlogP: 2.6144	Reactive groups: 0

Topological Properties
Globularity: 0.00362513	Sterimol/B1: 2.37508	Sterimol/B2: 2.37722	Sterimol/B3: 2.92726
Sterimol/B4: 6.08468	Sterimol/L: 21.3551

Surface and Volume Properties
Accessible surface: 604.369	Positive charged surface: 374.204	Negative charged surface: 230.165	Volume: 297.375
Hydrophobic surface: 480.624	Hydrophilic surface: 123.745

Pharmacophoric Properties
Hydrogen bond donors: 1	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.