MMsINC Database Search


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MMsINC code: MMs00711402

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(C(=O)CNC(=O)NC(C)c1ccc(cc1)C)CC

InChI:

InChI=1/C14H20N2O3/c1-4-19-13(17)9-15-14(18)16-11(3)12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3,(H2,15,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8651 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.90874	SlogP: 2.01382	Reactive groups: 1

Topological Properties
Globularity: 0.0377983	Sterimol/B1: 2.98376	Sterimol/B2: 3.75918	Sterimol/B3: 3.84349
Sterimol/B4: 5.24921	Sterimol/L: 18.6398

Surface and Volume Properties
Accessible surface: 549.058	Positive charged surface: 371.022	Negative charged surface: 178.037	Volume: 266.25
Hydrophobic surface: 399.605	Hydrophilic surface: 149.453

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