MMsINC Database Search


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MMsINC code: MMs03195243

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

Oc1c(cc(Nc2ccc(NC(=O)C)cc2)cc1C(C)C)C(C)C

InChI:

InChI=1/C20H26N2O2/c1-12(2)18-10-17(11-19(13(3)4)20(18)24)22-16-8-6-15(7-9-16)21-14(5)23/h6-13,22,24H,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.85 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -5.23452	SlogP: 5.341	Reactive groups: 0

Topological Properties
Globularity: 0.0786488	Sterimol/B1: 2.24415	Sterimol/B2: 2.34481	Sterimol/B3: 5.43914
Sterimol/B4: 8.23687	Sterimol/L: 17.3713

Surface and Volume Properties
Accessible surface: 614.933	Positive charged surface: 407.527	Negative charged surface: 207.406	Volume: 341.125
Hydrophobic surface: 431.643	Hydrophilic surface: 183.29

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.