MMsINC Database Search


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MMsINC code: MMs00454202

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)N(C)C)C=1c2c(N(CC)C(=O)C=1CC)cccc2

InChI:

InChI=1/C16H20N2O3/c1-5-11-14(21-16(20)17(3)4)12-9-7-8-10-13(12)18(6-2)15(11)19/h7-10H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9151 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.086	SlogP: 2.8724	Reactive groups: 0

Topological Properties
Globularity: 0.122075	Sterimol/B1: 2.26452	Sterimol/B2: 2.38974	Sterimol/B3: 4.95204
Sterimol/B4: 9.18802	Sterimol/L: 13.7478

Surface and Volume Properties
Accessible surface: 522.409	Positive charged surface: 377.682	Negative charged surface: 144.727	Volume: 286
Hydrophobic surface: 437.062	Hydrophilic surface: 85.347

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.