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MMsINC code: MMs00453306

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)NCCc1ccccc1)C(C)C

InChI:

InChI=1/C14H20N2O3/c1-10(2)12(13(17)18)16-14(19)15-9-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.192 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.16029	SlogP: 1.63747	Reactive groups: 1

Topological Properties
Globularity: 0.0454474	Sterimol/B1: 2.87442	Sterimol/B2: 3.12582	Sterimol/B3: 3.82976
Sterimol/B4: 5.49049	Sterimol/L: 16.3798

Surface and Volume Properties
Accessible surface: 514.767	Positive charged surface: 339.832	Negative charged surface: 174.935	Volume: 261.125
Hydrophobic surface: 345.688	Hydrophilic surface: 169.079

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00453307
AURORAFEINCHEMIE-ZINC02418751