MMsINC Database Search


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MMsINC code: MMs03424558

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(C(=O)CCC(=O)Nc1ccc(N(C(=O)C)C)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.662 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.18965	SlogP: 1.9511	Reactive groups: 1

Topological Properties
Globularity: 0.01689	Sterimol/B1: 2.51836	Sterimol/B2: 2.86671	Sterimol/B3: 3.49152
Sterimol/B4: 5.34537	Sterimol/L: 20.3113

Surface and Volume Properties
Accessible surface: 575.815	Positive charged surface: 397.284	Negative charged surface: 178.531	Volume: 285.25
Hydrophobic surface: 437.751	Hydrophilic surface: 138.064

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.