MMsINC Database Search


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MMsINC code: MMs01684440

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C1NC(=O)N(CC)C(C)=C1C(=O)C

InChI:

InChI=1/C16H20N2O3/c1-5-18-10(2)14(11(3)19)15(17-16(18)20)12-6-8-13(21-4)9-7-12/h6-9,15H,5H2,1-4H3,(H,17,20)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.786 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.7197	SlogP: 2.7399	Reactive groups: 1

Topological Properties
Globularity: 0.1721	Sterimol/B1: 2.18404	Sterimol/B2: 3.25865	Sterimol/B3: 4.83912
Sterimol/B4: 7.68423	Sterimol/L: 13.5813

Surface and Volume Properties
Accessible surface: 500.702	Positive charged surface: 340.24	Negative charged surface: 160.462	Volume: 280.875
Hydrophobic surface: 383.574	Hydrophilic surface: 117.128

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.