MMsINC Database Search


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MMsINC code: MMs00752580

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)CCC

InChI:

InChI=1/C15H20N2O3/c1-2-5-14(18)16-13-7-4-3-6-12(13)15(19)17-8-10-20-11-9-17/h3-4,6-7H,2,5,8-11H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4786 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.64294	SlogP: 1.8976	Reactive groups: 0

Topological Properties
Globularity: 0.0780545	Sterimol/B1: 3.508	Sterimol/B2: 3.68361	Sterimol/B3: 3.88478
Sterimol/B4: 7.72966	Sterimol/L: 14.3373

Surface and Volume Properties
Accessible surface: 524.982	Positive charged surface: 383.016	Negative charged surface: 141.966	Volume: 272.75
Hydrophobic surface: 431.908	Hydrophilic surface: 93.074

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.