MMsINC Database Search


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MMsINC code: MMs00263303

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(NCC=C)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O/c1-3-12-21-20(23)17-13-19(15-10-8-14(2)9-11-15)22-18-7-5-4-6-16(17)18/h3-11,13H,1,12H2,2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0594 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.48488	SlogP: 4.12602	Reactive groups: 0

Topological Properties
Globularity: 0.0139572	Sterimol/B1: 2.71694	Sterimol/B2: 2.77699	Sterimol/B3: 5.42429
Sterimol/B4: 9.16842	Sterimol/L: 14.3786

Surface and Volume Properties
Accessible surface: 584.776	Positive charged surface: 320.501	Negative charged surface: 253.654	Volume: 310.25
Hydrophobic surface: 471.63	Hydrophilic surface: 113.146

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.