MMsINC Database Search


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MMsINC code: MMs01670939

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O1N=C(NC1c1cc(OC)c(OCCC(C)C)cc1)c1ccccc1

InChI:

InChI=1/C20H24N2O3/c1-14(2)11-12-24-17-10-9-16(13-18(17)23-3)20-21-19(22-25-20)15-7-5-4-6-8-15/h4-10,13-14,20H,11-12H2,1-3H3,(H,21,22)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.857 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -5.21621	SlogP: 4.1958	Reactive groups: 0

Topological Properties
Globularity: 0.0443101	Sterimol/B1: 2.52937	Sterimol/B2: 2.7283	Sterimol/B3: 4.4841
Sterimol/B4: 9.82986	Sterimol/L: 17.7594

Surface and Volume Properties
Accessible surface: 644.073	Positive charged surface: 424.142	Negative charged surface: 219.931	Volume: 341.875
Hydrophobic surface: 526.986	Hydrophilic surface: 117.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.