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MMsINC code: MMs00580478

Type: Neutral
Formula: C₁₅H₁₈N₂O₄

SMILES:

OC(=O)CCCC(=O)Nc1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C15H18N2O4/c1-10(18)17-8-7-11-9-12(5-6-13(11)17)16-14(19)3-2-4-15(20)21/h5-6,9H,2-4,7-8H2,1H3,(H,16,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8325 kcal/mol

Physical Properties
Molecular Weight: 290.319 g/mol	logS: -1.83575	SlogP: 1.78897	Reactive groups: 0

Topological Properties
Globularity: 0.0216402	Sterimol/B1: 2.31968	Sterimol/B2: 2.85811	Sterimol/B3: 3.41798
Sterimol/B4: 5.8797	Sterimol/L: 18.1094

Surface and Volume Properties
Accessible surface: 536.757	Positive charged surface: 355.753	Negative charged surface: 181.004	Volume: 269.375
Hydrophobic surface: 350.994	Hydrophilic surface: 185.763

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00580479
CHEMBLOCK-ZINC04788487