MMsINC Database Search


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MMsINC code: MMs00351293

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

OCCCNC(=O)C(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C17H24N2O3/c20-12-6-11-18-15(21)16(22)19-13-17(9-4-5-10-17)14-7-2-1-3-8-14/h1-3,7-8,20H,4-6,9-13H2,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5312 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.09622	SlogP: 1.1132	Reactive groups: 0

Topological Properties
Globularity: 0.0580864	Sterimol/B1: 2.55266	Sterimol/B2: 3.32986	Sterimol/B3: 3.56922
Sterimol/B4: 8.44788	Sterimol/L: 17.2244

Surface and Volume Properties
Accessible surface: 580.956	Positive charged surface: 401.45	Negative charged surface: 179.506	Volume: 306
Hydrophobic surface: 439.001	Hydrophilic surface: 141.955

Pharmacophoric Properties
Hydrogen bond donors: 3	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.