MMsINC Database Search


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MMsINC code: MMs00647587

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC)c1cc(NC(=O)C(C)C)c(OCC)cc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.395 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.72304	SlogP: 4.3308	Reactive groups: 0

Topological Properties
Globularity: 0.0360808	Sterimol/B1: 2.27028	Sterimol/B2: 2.88009	Sterimol/B3: 3.73889
Sterimol/B4: 12.2605	Sterimol/L: 18.676

Surface and Volume Properties
Accessible surface: 698.454	Positive charged surface: 477.073	Negative charged surface: 221.381	Volume: 368.125
Hydrophobic surface: 549.345	Hydrophilic surface: 149.109

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.