MMsINC Database Search


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MMsINC code: MMs03914069

Type: Neutral
Formula: C₁₁H₂₁N₃O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)CN)CC(C)C)C

InChI:

InChI=1/C11H21N3O4/c1-6(2)4-8(14-9(15)5-12)10(16)13-7(3)11(17)18/h6-8H,4-5,12H2,1-3H3,(H,13,16)(H,14,15)(H,17,18)/t7-,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0942 kcal/mol

Physical Properties
Molecular Weight: 259.306 g/mol	logS: -1.50951	SlogP: -0.9347	Reactive groups: 0

Topological Properties
Globularity: 0.0952298	Sterimol/B1: 2.07064	Sterimol/B2: 3.26513	Sterimol/B3: 3.34952
Sterimol/B4: 7.79286	Sterimol/L: 14.8504

Surface and Volume Properties
Accessible surface: 493.383	Positive charged surface: 342.147	Negative charged surface: 151.236	Volume: 248.75
Hydrophobic surface: 225.839	Hydrophilic surface: 267.544

Pharmacophoric Properties
Hydrogen bond donors: 5	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.