MMsINC Database Search


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MMsINC code: MMs00841290

Type: Neutral
Formula: C₁₄H₂₀N₂O₄

SMILES:

O(CC)C(=O)NCc1cc(ccc1)CNC(OCC)=O

InChI:

InChI=1/C14H20N2O4/c1-3-19-13(17)15-9-11-6-5-7-12(8-11)10-16-14(18)20-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.8222 kcal/mol

Physical Properties
Molecular Weight: 280.324 g/mol	logS: -2.4852	SlogP: 2.7116	Reactive groups: 0

Topological Properties
Globularity: 0.0469222	Sterimol/B1: 2.31151	Sterimol/B2: 2.62593	Sterimol/B3: 4.51808
Sterimol/B4: 7.4005	Sterimol/L: 19.687

Surface and Volume Properties
Accessible surface: 589.117	Positive charged surface: 421.934	Negative charged surface: 167.182	Volume: 278
Hydrophobic surface: 400.303	Hydrophilic surface: 188.814

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.