MMsINC Database Search


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MMsINC code: MMs03611880

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1c(cc(cc1C)\C=N\NC(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C17H18N2O2/c1-11-4-6-15(7-5-11)17(21)19-18-10-14-8-12(2)16(20)13(3)9-14/h4-10,20H,1-3H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5813 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.97106	SlogP: 3.08136	Reactive groups: 0

Topological Properties
Globularity: 0.00570922	Sterimol/B1: 2.18624	Sterimol/B2: 2.51489	Sterimol/B3: 4.07666
Sterimol/B4: 5.25293	Sterimol/L: 18.0559

Surface and Volume Properties
Accessible surface: 567.152	Positive charged surface: 341.905	Negative charged surface: 225.247	Volume: 286.625
Hydrophobic surface: 454.334	Hydrophilic surface: 112.818

Pharmacophoric Properties
Hydrogen bond donors: 2	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.