MMsINC Database Search


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MMsINC code: MMs00918178

Type: Neutral
Formula: C₂₀H₁₈N₂O

SMILES:

O=C(NCC=C)c1cc(nc2c1cccc2C)-c1ccccc1

InChI:

InChI=1/C20H18N2O/c1-3-12-21-20(23)17-13-18(15-9-5-4-6-10-15)22-19-14(2)8-7-11-16(17)19/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)=81.7716 kcal/mol

Physical Properties
Molecular Weight: 302.377 g/mol	logS: -5.17143	SlogP: 4.12602	Reactive groups: 0

Topological Properties
Globularity: 0.0157285	Sterimol/B1: 2.74684	Sterimol/B2: 2.75856	Sterimol/B3: 4.65074
Sterimol/B4: 9.4219	Sterimol/L: 14.5882

Surface and Volume Properties
Accessible surface: 572.394	Positive charged surface: 316.63	Negative charged surface: 244.862	Volume: 309.25
Hydrophobic surface: 460.904	Hydrophilic surface: 111.49

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.