MMsINC Database Search


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MMsINC code: MMs01237601

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O1CCN(CC1)c1cc(OCC)c(NC(=O)c2ccccc2)cc1OCC

InChI:

InChI=1/C21H26N2O4/c1-3-26-19-15-18(23-10-12-25-13-11-23)20(27-4-2)14-17(19)22-21(24)16-8-6-5-7-9-16/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.546 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -4.32894	SlogP: 3.5729	Reactive groups: 0

Topological Properties
Globularity: 0.0514355	Sterimol/B1: 2.3242	Sterimol/B2: 3.32313	Sterimol/B3: 3.87464
Sterimol/B4: 12.1915	Sterimol/L: 17.5592

Surface and Volume Properties
Accessible surface: 679.104	Positive charged surface: 499.829	Negative charged surface: 179.275	Volume: 365.75
Hydrophobic surface: 571.588	Hydrophilic surface: 107.516

Pharmacophoric Properties
Hydrogen bond donors: 1	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.