MMsINC Database Search


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MMsINC code: MMs00531026

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(C(=O)NCCCC)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C18H24N2O4/c1-5-7-10-19-18(22)24-13-8-9-15-14(11-13)16(12(3)20(15)4)17(21)23-6-2/h8-9,11H,5-7,10H2,1-4H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7915 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.8227	SlogP: 3.91112	Reactive groups: 0

Topological Properties
Globularity: 0.0348978	Sterimol/B1: 3.18026	Sterimol/B2: 3.95451	Sterimol/B3: 6.14309
Sterimol/B4: 6.71042	Sterimol/L: 18.1356

Surface and Volume Properties
Accessible surface: 655.778	Positive charged surface: 452.139	Negative charged surface: 197.374	Volume: 332.375
Hydrophobic surface: 510.413	Hydrophilic surface: 145.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.