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MMsINC code: MMs01879732

Type: Neutral
Formula: C₁₅H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)C1NCc2c(C1)cccc2)C(C)C

InChI:

InChI=1/C15H20N2O3/c1-9(2)13(15(19)20)17-14(18)12-7-10-5-3-4-6-11(10)8-16-12/h3-6,9,12-13,16H,7-8H2,1-2H3,(H,17,18)(H,19,20)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5133 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.20841	SlogP: 1.19267	Reactive groups: 0

Topological Properties
Globularity: 0.0527058	Sterimol/B1: 2.64374	Sterimol/B2: 3.31896	Sterimol/B3: 4.02151
Sterimol/B4: 5.08889	Sterimol/L: 15.4022

Surface and Volume Properties
Accessible surface: 515.391	Positive charged surface: 332.929	Negative charged surface: 182.462	Volume: 268.75
Hydrophobic surface: 347.28	Hydrophilic surface: 168.111

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01879733
IBS-ZINC04086238