MMsINC Database Search


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MMsINC code: MMs00483030

Type: Neutral
Formula: C₁₂H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C12H24N2O3/c1-5-8(4)10(12(16)17)14-11(15)9(13)6-7(2)3/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t8-,9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1127 kcal/mol

Physical Properties
Molecular Weight: 244.335 g/mol	logS: -2.2557	SlogP: 0.9753	Reactive groups: 0

Topological Properties
Globularity: 0.11491	Sterimol/B1: 2.82703	Sterimol/B2: 3.40771	Sterimol/B3: 4.30653
Sterimol/B4: 4.8695	Sterimol/L: 14.9717

Surface and Volume Properties
Accessible surface: 495.698	Positive charged surface: 344.235	Negative charged surface: 151.463	Volume: 252.25
Hydrophobic surface: 263.882	Hydrophilic surface: 231.816

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.