MMsINC Database Search


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MMsINC code: MMs01906524

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1ccc(cc1)CC(O\N=C(\N)/c1ccc(cc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.521 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.514	SlogP: 2.40979	Reactive groups: 0

Topological Properties
Globularity: 0.0331891	Sterimol/B1: 2.47173	Sterimol/B2: 3.5133	Sterimol/B3: 3.96996
Sterimol/B4: 6.79314	Sterimol/L: 18.9507

Surface and Volume Properties
Accessible surface: 582.138	Positive charged surface: 378.062	Negative charged surface: 204.076	Volume: 292
Hydrophobic surface: 471.788	Hydrophilic surface: 110.35

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.