MMsINC Database Search


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MMsINC code: MMs01339437

Type: Neutral
Formula: C₁₄H₂₀N₂O₂

SMILES:

O=C(NC(C(=O)N)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H20N2O2/c1-9(12(15)17)16-13(18)10-5-7-11(8-6-10)14(2,3)4/h5-9H,1-4H3,(H2,15,17)(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2036 kcal/mol

Physical Properties
Molecular Weight: 248.326 g/mol	logS: -4.15636	SlogP: 1.5877	Reactive groups: 0

Topological Properties
Globularity: 0.0560736	Sterimol/B1: 2.40105	Sterimol/B2: 3.33965	Sterimol/B3: 4.61491
Sterimol/B4: 4.72574	Sterimol/L: 15.2122

Surface and Volume Properties
Accessible surface: 494.425	Positive charged surface: 308.735	Negative charged surface: 185.691	Volume: 256.5
Hydrophobic surface: 284.567	Hydrophilic surface: 209.858

Pharmacophoric Properties
Hydrogen bond donors: 2	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.