MMsINC Database Search


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MMsINC code: MMs01417234

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C16H24N2O3/c1-5-18(6-2)14-9-7-13(8-10-14)16(20)21-11-15(19)17-12(3)4/h7-10,12H,5-6,11H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7917 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.17543	SlogP: 2.2142	Reactive groups: 0

Topological Properties
Globularity: 0.0279121	Sterimol/B1: 2.4184	Sterimol/B2: 2.49709	Sterimol/B3: 3.88958
Sterimol/B4: 7.00661	Sterimol/L: 18.3395

Surface and Volume Properties
Accessible surface: 587.225	Positive charged surface: 402.988	Negative charged surface: 184.237	Volume: 302.875
Hydrophobic surface: 404.772	Hydrophilic surface: 182.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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.