MMsINC Database Search


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MMsINC code: MMs00497612

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O1c2c(C=C(C(=O)N3CCN(CC3)c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C20H18N2O3/c23-19(17-14-15-6-4-5-9-18(15)25-20(17)24)22-12-10-21(11-13-22)16-7-2-1-3-8-16/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.99 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.71776	SlogP: 2.3378	Reactive groups: 0

Topological Properties
Globularity: 0.0774931	Sterimol/B1: 3.035	Sterimol/B2: 3.90598	Sterimol/B3: 4.23628
Sterimol/B4: 6.71913	Sterimol/L: 17.0218

Surface and Volume Properties
Accessible surface: 573.033	Positive charged surface: 337.552	Negative charged surface: 235.481	Volume: 316
Hydrophobic surface: 474.6	Hydrophilic surface: 98.433

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.