MMsINC Database Search


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MMsINC code: MMs03498466

Type: Neutral
Formula: C₁₇H₂₇N₃O₃

SMILES:

OC(=O)C(NCCC(C)C)CC(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C17H27N3O3/c1-12(2)9-10-18-15(17(22)23)11-16(21)19-13-5-7-14(8-6-13)20(3)4/h5-8,12,15,18H,9-11H2,1-4H3,(H,19,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2665 kcal/mol

Physical Properties
Molecular Weight: 321.421 g/mol	logS: -2.7185	SlogP: 2.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0690101	Sterimol/B1: 2.2613	Sterimol/B2: 2.75156	Sterimol/B3: 4.47181
Sterimol/B4: 8.96313	Sterimol/L: 16.0289

Surface and Volume Properties
Accessible surface: 626.961	Positive charged surface: 470.658	Negative charged surface: 156.303	Volume: 330.25
Hydrophobic surface: 457.169	Hydrophilic surface: 169.792

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.