MMsINC Database Search


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MMsINC code: MMs00139274

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O(C(=O)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0018 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.67152	SlogP: 2.5627	Reactive groups: 0

Topological Properties
Globularity: 0.103249	Sterimol/B1: 2.43659	Sterimol/B2: 3.14864	Sterimol/B3: 5.24751
Sterimol/B4: 8.43247	Sterimol/L: 13.9679

Surface and Volume Properties
Accessible surface: 545.594	Positive charged surface: 366.187	Negative charged surface: 173.696	Volume: 291.25
Hydrophobic surface: 430.2	Hydrophilic surface: 115.394

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.