MMsINC Database Search


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MMsINC code: MMs00801381

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1ccccc1CC(O\N=C(\N)/c1cc(ccc1)C)=O

InChI:

InChI=1/C17H18N2O3/c1-12-6-5-8-14(10-12)17(18)19-22-16(20)11-13-7-3-4-9-15(13)21-2/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)=104.868 kcal/mol

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

Topological Properties
Globularity: 0.0846647	Sterimol/B1: 3.99981	Sterimol/B2: 4.1812	Sterimol/B3: 4.24759
Sterimol/B4: 4.65454	Sterimol/L: 17.4585

Surface and Volume Properties
Accessible surface: 578.34	Positive charged surface: 381.191	Negative charged surface: 197.149	Volume: 292
Hydrophobic surface: 478.331	Hydrophilic surface: 100.009

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.