MMsINC Database Search


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MMsINC code: MMs02871389

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(NCC=C)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9867 kcal/mol

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

Topological Properties
Globularity: 0.014495	Sterimol/B1: 2.686	Sterimol/B2: 2.83033	Sterimol/B3: 5.00292
Sterimol/B4: 8.34738	Sterimol/L: 15.3159

Surface and Volume Properties
Accessible surface: 579.512	Positive charged surface: 320.537	Negative charged surface: 248.805	Volume: 309.75
Hydrophobic surface: 464.956	Hydrophilic surface: 114.556

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.