MMsINC Database Search


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MMsINC code: MMs00743559

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C15H20N2O3/c1-10-6-11(2)8-12(7-10)17-15(19)14(18)16-9-13-4-3-5-20-13/h6-8,13H,3-5,9H2,1-2H3,(H,16,18)(H,17,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.517 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.4024	SlogP: 1.53714	Reactive groups: 0

Topological Properties
Globularity: 0.0352526	Sterimol/B1: 2.33081	Sterimol/B2: 3.20339	Sterimol/B3: 4.00596
Sterimol/B4: 6.5199	Sterimol/L: 17.4314

Surface and Volume Properties
Accessible surface: 550.799	Positive charged surface: 384.268	Negative charged surface: 166.531	Volume: 275
Hydrophobic surface: 444.678	Hydrophilic surface: 106.121

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.