MMsINC Database Search


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MMsINC code: MMs01666417

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(Cc2ccc(cc2)-c2ccccc2)C(=O)NC1CC(C)C

InChI:

InChI=1/C20H22N2O2/c1-14(2)12-18-19(23)22(20(24)21-18)13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2678 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.78819	SlogP: 4.0865	Reactive groups: 0

Topological Properties
Globularity: 0.069045	Sterimol/B1: 2.02723	Sterimol/B2: 2.9627	Sterimol/B3: 4.80534
Sterimol/B4: 6.67385	Sterimol/L: 18.7382

Surface and Volume Properties
Accessible surface: 594.867	Positive charged surface: 342.68	Negative charged surface: 241.048	Volume: 326.5
Hydrophobic surface: 453.971	Hydrophilic surface: 140.896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.