MMsINC Database Search


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MMsINC code: MMs00270145

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1cc(ccc1OC)Cc1nc2c(n1CC(C)=C)cccc2

InChI:

InChI=1/C20H22N2O2/c1-14(2)13-22-17-8-6-5-7-16(17)21-20(22)12-15-9-10-18(23-3)19(11-15)24-4/h5-11H,1,12-13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.18 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.94728	SlogP: 4.48677	Reactive groups: 0

Topological Properties
Globularity: 0.162844	Sterimol/B1: 2.80509	Sterimol/B2: 3.83451	Sterimol/B3: 4.52726
Sterimol/B4: 7.88263	Sterimol/L: 14.2427

Surface and Volume Properties
Accessible surface: 593.868	Positive charged surface: 409.073	Negative charged surface: 184.795	Volume: 329
Hydrophobic surface: 516.939	Hydrophilic surface: 76.929

Pharmacophoric Properties
Hydrogen bond donors: 0	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.