MMsINC Database Search


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MMsINC code: MMs00137830

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC(c1ccc(cc1)C(C)C)c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C20H24N2O/c1-13(2)15-9-11-16(12-10-15)19(23)20-21-17-7-5-6-8-18(17)22(20)14(3)4/h5-14,19,23H,1-4H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3626 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -5.22811	SlogP: 5.0133	Reactive groups: 0

Topological Properties
Globularity: 0.136019	Sterimol/B1: 4.04324	Sterimol/B2: 4.74793	Sterimol/B3: 4.77897
Sterimol/B4: 5.69518	Sterimol/L: 15.3872

Surface and Volume Properties
Accessible surface: 577.051	Positive charged surface: 353.716	Negative charged surface: 223.336	Volume: 326.25
Hydrophobic surface: 439.962	Hydrophilic surface: 137.089

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.