MMsINC Database Search


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MMsINC code: MMs02191229

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(CC(=O)N\N=C\c1ccc(OC)cc1)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.414 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.82582	SlogP: 2.53272	Reactive groups: 0

Topological Properties
Globularity: 0.00419126	Sterimol/B1: 2.10692	Sterimol/B2: 2.37747	Sterimol/B3: 2.5122
Sterimol/B4: 7.04145	Sterimol/L: 20.2597

Surface and Volume Properties
Accessible surface: 592.182	Positive charged surface: 385.537	Negative charged surface: 206.645	Volume: 297.625
Hydrophobic surface: 495.01	Hydrophilic surface: 97.172

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.