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MMsINC code: MMs02170249

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC(=O)C1CC(C)=C(CC1C(=O)NCc1ncccc1)C

InChI:

InChI=1/C16H20N2O3/c1-10-7-13(14(16(20)21)8-11(10)2)15(19)18-9-12-5-3-4-6-17-12/h3-6,13-14H,7-9H2,1-2H3,(H,18,19)(H,20,21)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1569 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -1.01389	SlogP: 2.4114	Reactive groups: 0

Topological Properties
Globularity: 0.065089	Sterimol/B1: 1.969	Sterimol/B2: 3.22607	Sterimol/B3: 4.15524
Sterimol/B4: 8.83809	Sterimol/L: 15.4056

Surface and Volume Properties
Accessible surface: 536.617	Positive charged surface: 369.822	Negative charged surface: 166.795	Volume: 283.375
Hydrophobic surface: 407.973	Hydrophilic surface: 128.644

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02170250
MAYBRIDGE-ZINC04347872