MMsINC Database Search


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MMsINC code: MMs01391661

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1cc(O)ccc1C(NNC(=O)c1ccc(cc1C)C)=C

InChI:

InChI=1/C17H18N2O3/c1-10-4-6-14(11(2)8-10)17(22)19-18-12(3)15-7-5-13(20)9-16(15)21/h4-9,18,20-21H,3H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.445 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.78192	SlogP: 2.61994	Reactive groups: 1

Topological Properties
Globularity: 0.0314246	Sterimol/B1: 3.20655	Sterimol/B2: 3.37936	Sterimol/B3: 3.73131
Sterimol/B4: 5.67731	Sterimol/L: 18.1192

Surface and Volume Properties
Accessible surface: 560.389	Positive charged surface: 326.822	Negative charged surface: 233.567	Volume: 290.875
Hydrophobic surface: 393.097	Hydrophilic surface: 167.292

Pharmacophoric Properties
Hydrogen bond donors: 4	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.