MMsINC Database Search


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MMsINC code: MMs01215642

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)\N=C(/OC(C)C)\NC(CC)C

InChI:

InChI=1/C16H24N2O3/c1-6-12(4)17-16(21-11(2)3)18-15(19)13-8-7-9-14(10-13)20-5/h7-12H,6H2,1-5H3,(H,17,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6451 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.6509	SlogP: 3.0045	Reactive groups: 0

Topological Properties
Globularity: 0.1147	Sterimol/B1: 2.24765	Sterimol/B2: 2.50416	Sterimol/B3: 5.47949
Sterimol/B4: 8.74485	Sterimol/L: 15.1033

Surface and Volume Properties
Accessible surface: 582.725	Positive charged surface: 400.983	Negative charged surface: 181.743	Volume: 303.125
Hydrophobic surface: 456.289	Hydrophilic surface: 126.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.