MMsINC Database Search


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MMsINC code: MMs00285589

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1CCCC1CNC(=O)C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C15H20N2O3/c1-10-5-6-11(2)13(8-10)17-15(19)14(18)16-9-12-4-3-7-20-12/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.918 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -3.08895	SlogP: 1.53714	Reactive groups: 0

Topological Properties
Globularity: 0.0316046	Sterimol/B1: 1.99426	Sterimol/B2: 2.89124	Sterimol/B3: 4.09449
Sterimol/B4: 7.6984	Sterimol/L: 16.7521

Surface and Volume Properties
Accessible surface: 544.997	Positive charged surface: 377.335	Negative charged surface: 167.663	Volume: 272.375
Hydrophobic surface: 450.075	Hydrophilic surface: 94.922

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.