MMsINC Database Search


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MMsINC code: MMs01371232

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)c2[nH]ccc2)C(=O)NC1(C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H23N3O3/c1-19(2,3)13-7-9-14(10-8-13)20(4)17(25)23(18(26)22-20)12-16(24)15-6-5-11-21-15/h5-11,21H,12H2,1-4H3,(H,22,26)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8724 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -4.84457	SlogP: 3.2736	Reactive groups: 0

Topological Properties
Globularity: 0.0615798	Sterimol/B1: 2.2386	Sterimol/B2: 2.4787	Sterimol/B3: 5.45777
Sterimol/B4: 7.08832	Sterimol/L: 18.9789

Surface and Volume Properties
Accessible surface: 613.749	Positive charged surface: 350.524	Negative charged surface: 263.225	Volume: 340.25
Hydrophobic surface: 384.089	Hydrophilic surface: 229.66

Pharmacophoric Properties
Hydrogen bond donors: 2	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.