MMsINC Database Search


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MMsINC code: MMs01375581

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(Nc1cc(ccc1C)C)C1N(Cc2c(C1)cccc2)C(=O)C

InChI:

InChI=1/C20H22N2O2/c1-13-8-9-14(2)18(10-13)21-20(24)19-11-16-6-4-5-7-17(16)12-22(19)15(3)23/h4-10,19H,11-12H2,1-3H3,(H,21,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.447 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.24707	SlogP: 3.48171	Reactive groups: 0

Topological Properties
Globularity: 0.0684595	Sterimol/B1: 2.25928	Sterimol/B2: 3.10247	Sterimol/B3: 4.72924
Sterimol/B4: 7.83921	Sterimol/L: 16.5259

Surface and Volume Properties
Accessible surface: 576.906	Positive charged surface: 358.557	Negative charged surface: 218.349	Volume: 324.875
Hydrophobic surface: 534.583	Hydrophilic surface: 42.323

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.