MMsINC Database Search


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MMsINC code: MMs00484067

Type: Neutral
Formula: C₁₀H₁₉N₃O₄

SMILES:

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

InChI:

InChI=1/C10H19N3O4/c1-5(2)3-7(9(12)16)13-10(17)6(11)4-8(14)15/h5-7H,3-4,11H2,1-2H3,(H2,12,16)(H,13,17)(H,14,15)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2963 kcal/mol

Physical Properties
Molecular Weight: 245.279 g/mol	logS: -1.17021	SlogP: -1.1954	Reactive groups: 0

Topological Properties
Globularity: 0.141379	Sterimol/B1: 2.4895	Sterimol/B2: 2.49825	Sterimol/B3: 4.9257
Sterimol/B4: 7.25239	Sterimol/L: 13.4431

Surface and Volume Properties
Accessible surface: 468.512	Positive charged surface: 309.853	Negative charged surface: 158.66	Volume: 230.875
Hydrophobic surface: 167.827	Hydrophilic surface: 300.685

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.