MMsINC Database Search


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MMsINC code: MMs02702100

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C20H20N2O2/c1-14(2)13-24-16-10-8-15(9-11-16)20(23)22-19-7-3-6-18-17(19)5-4-12-21-18/h3-12,14H,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2719 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.72454	SlogP: 4.5219	Reactive groups: 0

Topological Properties
Globularity: 0.0164886	Sterimol/B1: 3.03164	Sterimol/B2: 3.10002	Sterimol/B3: 3.52566
Sterimol/B4: 6.55065	Sterimol/L: 18.287

Surface and Volume Properties
Accessible surface: 595.451	Positive charged surface: 371.869	Negative charged surface: 218.363	Volume: 321.125
Hydrophobic surface: 497.974	Hydrophilic surface: 97.477

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.