MMsINC Database Search


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MMsINC code: MMs01250508

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)CCC(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C15H20N2O3/c18-14(6-7-15(19)20)17-10-8-16(9-11-17)12-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6669 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -1.23143	SlogP: 1.462	Reactive groups: 0

Topological Properties
Globularity: 0.0572732	Sterimol/B1: 2.77324	Sterimol/B2: 2.80055	Sterimol/B3: 4.00402
Sterimol/B4: 6.54505	Sterimol/L: 16.1818

Surface and Volume Properties
Accessible surface: 526.646	Positive charged surface: 362.864	Negative charged surface: 163.782	Volume: 273.75
Hydrophobic surface: 391.105	Hydrophilic surface: 135.541

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.