MMsINC Database Search


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MMsINC code: MMs02617591

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O1N=C(\C(=C\c2ccc(N(CC)CC)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O2/c1-3-22(4-2)17-12-10-15(11-13-17)14-18-19(21-24-20(18)23)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.385 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -5.63884	SlogP: 3.8773	Reactive groups: 0

Topological Properties
Globularity: 0.0715442	Sterimol/B1: 2.05573	Sterimol/B2: 2.38495	Sterimol/B3: 5.72616
Sterimol/B4: 6.0319	Sterimol/L: 16.789

Surface and Volume Properties
Accessible surface: 579.375	Positive charged surface: 341.722	Negative charged surface: 237.653	Volume: 320.625
Hydrophobic surface: 453.088	Hydrophilic surface: 126.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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.