MMsINC Database Search


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MMsINC code: MMs00306835

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC=C

InChI:

InChI=1/C20H18N2O2/c1-3-12-21-20(23)17-13-19(14-8-10-15(24-2)11-9-14)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)=89.1434 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -5.06134	SlogP: 3.8262	Reactive groups: 0

Topological Properties
Globularity: 0.013213	Sterimol/B1: 2.70319	Sterimol/B2: 2.78956	Sterimol/B3: 6.29697
Sterimol/B4: 8.48975	Sterimol/L: 15.2444

Surface and Volume Properties
Accessible surface: 607.426	Positive charged surface: 359.691	Negative charged surface: 235.231	Volume: 316.75
Hydrophobic surface: 481.992	Hydrophilic surface: 125.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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.