MMsINC Database Search


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MMsINC code: MMs00998322

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O(C)c1ccc(cc1)Cc1nc2c(n1CC(CC)C)cccc2

InChI:

InChI=1/C20H24N2O/c1-4-15(2)14-22-19-8-6-5-7-18(19)21-20(22)13-16-9-11-17(23-3)12-10-16/h5-12,15H,4,13-14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4193 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.62969	SlogP: 4.94817	Reactive groups: 0

Topological Properties
Globularity: 0.139793	Sterimol/B1: 2.49757	Sterimol/B2: 3.84502	Sterimol/B3: 4.27852
Sterimol/B4: 10.6715	Sterimol/L: 14.4254

Surface and Volume Properties
Accessible surface: 583.033	Positive charged surface: 392.236	Negative charged surface: 190.797	Volume: 328.125
Hydrophobic surface: 513.911	Hydrophilic surface: 69.122

Pharmacophoric Properties
Hydrogen bond donors: 0	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.