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MMsINC code: MMs01729083

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)Cc1c2c([nH]c1)cccc2)CC(C)C

InChI:

InChI=1/C16H20N2O3/c1-10(2)7-14(16(20)21)18-15(19)8-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5537 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -3.43764	SlogP: 2.32587	Reactive groups: 0

Topological Properties
Globularity: 0.0684165	Sterimol/B1: 2.83858	Sterimol/B2: 3.74599	Sterimol/B3: 4.10727
Sterimol/B4: 6.38514	Sterimol/L: 15.7596

Surface and Volume Properties
Accessible surface: 544.197	Positive charged surface: 339.345	Negative charged surface: 201.982	Volume: 286.5
Hydrophobic surface: 345.732	Hydrophilic surface: 198.465

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01729084
IBS-ZINC00056758