MMsINC Database Search


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MMsINC code: MMs00086309

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(CCC(C)C)c1ccc(cc1)C1(NC(=O)NC1=O)C

InChI:

InChI=1/C15H20N2O3/c1-10(2)8-9-20-12-6-4-11(5-7-12)15(3)13(18)16-14(19)17-15/h4-7,10H,8-9H2,1-3H3,(H2,16,17,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.317 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.84539	SlogP: 2.4776	Reactive groups: 0

Topological Properties
Globularity: 0.0593846	Sterimol/B1: 3.75969	Sterimol/B2: 3.97159	Sterimol/B3: 4.33016
Sterimol/B4: 4.40533	Sterimol/L: 16.274

Surface and Volume Properties
Accessible surface: 524.368	Positive charged surface: 332.788	Negative charged surface: 191.58	Volume: 271
Hydrophobic surface: 323.267	Hydrophilic surface: 201.101

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.