MMsINC Database Search


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MMsINC code: MMs00498516

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O1CCCC1CNC(=O)c1ccc(NC(OCC)=O)cc1

InChI:

InChI=1/C15H20N2O4/c1-2-20-15(19)17-12-7-5-11(6-8-12)14(18)16-10-13-4-3-9-21-13/h5-8,13H,2-4,9-10H2,1H3,(H,16,18)(H,17,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8101 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.83215	SlogP: 2.1638	Reactive groups: 0

Topological Properties
Globularity: 0.0220618	Sterimol/B1: 2.9597	Sterimol/B2: 3.14681	Sterimol/B3: 3.42529
Sterimol/B4: 6.61417	Sterimol/L: 19.0003

Surface and Volume Properties
Accessible surface: 574.922	Positive charged surface: 409.759	Negative charged surface: 165.163	Volume: 280.5
Hydrophobic surface: 437.017	Hydrophilic surface: 137.905

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.