MMsINC Database Search


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MMsINC code: MMs01361477

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

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

InChI:

InChI=1/C15H22N2O2/c1-10(13(18)16-5)17-14(19)11-6-8-12(9-7-11)15(2,3)4/h6-10H,1-5H3,(H,16,18)(H,17,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3597 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -4.05037	SlogP: 1.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0488598	Sterimol/B1: 2.35604	Sterimol/B2: 2.67113	Sterimol/B3: 4.69818
Sterimol/B4: 5.42553	Sterimol/L: 16.7313

Surface and Volume Properties
Accessible surface: 527.617	Positive charged surface: 358.569	Negative charged surface: 169.049	Volume: 272.75
Hydrophobic surface: 372.186	Hydrophilic surface: 155.431

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.