MMsINC Database Search


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MMsINC code: MMs00451352

Type: Neutral
Formula: C₁₇H₃₁N₃O₄

SMILES:

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

InChI:

InChI=1/C17H31N3O4/c1-10(2)9-13(17(23)24)19-15(21)12-5-7-20(8-6-12)16(22)14(18)11(3)4/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3405 kcal/mol

Physical Properties
Molecular Weight: 341.452 g/mol	logS: -2.11592	SlogP: 0.8238	Reactive groups: 0

Topological Properties
Globularity: 0.0904376	Sterimol/B1: 2.36921	Sterimol/B2: 4.4045	Sterimol/B3: 5.67824
Sterimol/B4: 5.68632	Sterimol/L: 16.4972

Surface and Volume Properties
Accessible surface: 615.217	Positive charged surface: 439.546	Negative charged surface: 175.67	Volume: 342.875
Hydrophobic surface: 356.043	Hydrophilic surface: 259.174

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.