MMsINC Database Search


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MMsINC code: MMs03249161

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N\N=C(\C)/c1ccc(cc1)C)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2O/c1-12-7-9-15(10-8-12)14(3)18-19-17(20)16-6-4-5-13(2)11-16/h4-11H,1-3H3,(H,19,20)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0857 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.79215	SlogP: 3.45744	Reactive groups: 0

Topological Properties
Globularity: 0.00571269	Sterimol/B1: 2.10219	Sterimol/B2: 2.51264	Sterimol/B3: 2.98952
Sterimol/B4: 5.3078	Sterimol/L: 18.1074

Surface and Volume Properties
Accessible surface: 547.084	Positive charged surface: 304.88	Negative charged surface: 242.204	Volume: 277.625
Hydrophobic surface: 487.929	Hydrophilic surface: 59.155

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.