MMsINC Database Search


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MMsINC code: MMs01197926

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OCC(C)C)\NC(C)C

InChI:

InChI=1/C16H24N2O3/c1-11(2)10-21-16(17-12(3)4)18-15(19)13-7-6-8-14(9-13)20-5/h6-9,11-12H,10H2,1-5H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1685 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.52546	SlogP: 2.862	Reactive groups: 0

Topological Properties
Globularity: 0.0394111	Sterimol/B1: 1.969	Sterimol/B2: 2.80882	Sterimol/B3: 3.76195
Sterimol/B4: 9.85497	Sterimol/L: 16.3724

Surface and Volume Properties
Accessible surface: 586.07	Positive charged surface: 416.053	Negative charged surface: 170.017	Volume: 305.125
Hydrophobic surface: 456.866	Hydrophilic surface: 129.204

Pharmacophoric Properties
Hydrogen bond donors: 1	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.