MMsINC Database Search


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MMsINC code: MMs03396533

Type: Neutral
Formula: C₁₇H₂₉N₃O₄

SMILES:

OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C1NCCC1)CC(C)C

InChI:

InChI=1/C17H29N3O4/c1-11(2)10-14(17(23)24)19-15(21)12-5-8-20(9-6-12)16(22)13-4-3-7-18-13/h11-14,18H,3-10H2,1-2H3,(H,19,21)(H,23,24)/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7956 kcal/mol

Physical Properties
Molecular Weight: 339.436 g/mol	logS: -2.01313	SlogP: 0.5925	Reactive groups: 0

Topological Properties
Globularity: 0.0905153	Sterimol/B1: 2.36782	Sterimol/B2: 3.34227	Sterimol/B3: 6.03996
Sterimol/B4: 6.25701	Sterimol/L: 17.6249

Surface and Volume Properties
Accessible surface: 612.45	Positive charged surface: 453.772	Negative charged surface: 158.678	Volume: 334.125
Hydrophobic surface: 410.92	Hydrophilic surface: 201.53

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.