MMsINC Database Search


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MMsINC code: MMs01565013

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O(CC)c1ncccc1C(OCC(=O)N1CCCCC1)=O

InChI:

InChI=1/C15H20N2O4/c1-2-20-14-12(7-6-8-16-14)15(19)21-11-13(18)17-9-4-3-5-10-17/h6-8H,2-5,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7797 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.01805	SlogP: 1.6496	Reactive groups: 0

Topological Properties
Globularity: 0.0244114	Sterimol/B1: 1.969	Sterimol/B2: 2.99736	Sterimol/B3: 3.04201
Sterimol/B4: 8.74705	Sterimol/L: 15.6858

Surface and Volume Properties
Accessible surface: 559.354	Positive charged surface: 429.294	Negative charged surface: 130.06	Volume: 283.25
Hydrophobic surface: 455.017	Hydrophilic surface: 104.337

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.