MMsINC Database Search


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MMsINC code: MMs03034219

Type: Ionized
Formula: C₁₀H₁₉N₂O₃-

SMILES:

O=C(NCC)CNC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C10H20N2O3/c1-4-11-9(13)6-12-8(10(14)15)5-7(2)3/h7-8,12H,4-6H2,1-3H3,(H,11,13)(H,14,15)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5472 kcal/mol

Physical Properties
Molecular Weight: 215.273 g/mol	logS: -1.67297	SlogP: -1.1233	Reactive groups: 0

Topological Properties
Globularity: 0.145994	Sterimol/B1: 2.99104	Sterimol/B2: 3.28553	Sterimol/B3: 3.56493
Sterimol/B4: 6.74726	Sterimol/L: 12.1666

Surface and Volume Properties
Accessible surface: 463.443	Positive charged surface: 305.286	Negative charged surface: 158.158	Volume: 221.5
Hydrophobic surface: 273.036	Hydrophilic surface: 190.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03034218
PUBCHEM-ZINC03651660