MMsINC Database Search


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MMsINC code: MMs02090624

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NCCCCC)CC

InChI:

InChI=1/C21H26N2O4/c1-4-6-10-13-22-20(25)19(24)18-17(15-11-8-7-9-12-15)16(14(3)23-18)21(26)27-5-2/h7-9,11-12,23H,4-6,10,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1134 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -5.46663	SlogP: 3.65592	Reactive groups: 0

Topological Properties
Globularity: 0.0370321	Sterimol/B1: 3.2912	Sterimol/B2: 4.1099	Sterimol/B3: 5.48398
Sterimol/B4: 7.02091	Sterimol/L: 21.3192

Surface and Volume Properties
Accessible surface: 700.622	Positive charged surface: 468.182	Negative charged surface: 232.44	Volume: 369.875
Hydrophobic surface: 532.564	Hydrophilic surface: 168.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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.