MMsINC Database Search


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MMsINC code: MMs00482168

Type: Neutral
Formula: C₁₂H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9671 kcal/mol

Physical Properties
Molecular Weight: 244.335 g/mol	logS: -2.56915	SlogP: 0.9753	Reactive groups: 0

Topological Properties
Globularity: 0.134495	Sterimol/B1: 3.00144	Sterimol/B2: 3.26138	Sterimol/B3: 3.99242
Sterimol/B4: 6.65029	Sterimol/L: 12.426

Surface and Volume Properties
Accessible surface: 499.869	Positive charged surface: 335.395	Negative charged surface: 164.473	Volume: 254.125
Hydrophobic surface: 254.504	Hydrophilic surface: 245.365

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.