MMsINC Database Search


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MMsINC code: MMs00626878

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3occc3)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C20H16N2O3/c1-12-5-8-17-16(10-12)22-20(25-17)14-7-6-13(2)15(11-14)21-19(23)18-4-3-9-24-18/h3-11H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0094 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -7.0565	SlogP: 4.95694	Reactive groups: 0

Topological Properties
Globularity: 0.00799563	Sterimol/B1: 2.55496	Sterimol/B2: 2.55999	Sterimol/B3: 5.12195
Sterimol/B4: 6.57975	Sterimol/L: 18.3842

Surface and Volume Properties
Accessible surface: 604.594	Positive charged surface: 331.008	Negative charged surface: 273.586	Volume: 316.625
Hydrophobic surface: 522.886	Hydrophilic surface: 81.708

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.