MMsINC Database Search


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MMsINC code: MMs01365967

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)C(=O)C(NC(=O)N)C

InChI:

InChI=1/C15H22N2O3/c1-10(17-14(16)19)13(18)20-9-11-5-7-12(8-6-11)15(2,3)4/h5-8,10H,9H2,1-4H3,(H3,16,17,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9997 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -4.23318	SlogP: 2.3505	Reactive groups: 0

Topological Properties
Globularity: 0.0638258	Sterimol/B1: 2.09979	Sterimol/B2: 3.66898	Sterimol/B3: 3.85295
Sterimol/B4: 5.49793	Sterimol/L: 17.757

Surface and Volume Properties
Accessible surface: 553.336	Positive charged surface: 367.139	Negative charged surface: 186.197	Volume: 280.625
Hydrophobic surface: 321.473	Hydrophilic surface: 231.863

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.