MMsINC Database Search


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MMsINC code: MMs00740798

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(CC)c1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NC(C)(C)C

InChI:

InChI=1/C17H24N2O3/c1-6-22-14-9-7-13(8-10-14)11-15(18-12(2)20)16(21)19-17(3,4)5/h7-11H,6H2,1-5H3,(H,18,20)(H,19,21)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.42 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.64153	SlogP: 2.477	Reactive groups: 0

Topological Properties
Globularity: 0.0332672	Sterimol/B1: 3.37681	Sterimol/B2: 3.60426	Sterimol/B3: 4.35906
Sterimol/B4: 5.48476	Sterimol/L: 18.1907

Surface and Volume Properties
Accessible surface: 579.181	Positive charged surface: 373.523	Negative charged surface: 205.658	Volume: 312.125
Hydrophobic surface: 445.924	Hydrophilic surface: 133.257

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.