MMsINC Database Search


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MMsINC code: MMs03788513

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C)c1cc(OC)ccc1NC1CCN(CC1)C(=O)COc1ccccc1

InChI:

InChI=1/C21H26N2O4/c1-25-18-8-9-19(20(14-18)26-2)22-16-10-12-23(13-11-16)21(24)15-27-17-6-4-3-5-7-17/h3-9,14,16,22H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.606 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -3.74578	SlogP: 3.1857	Reactive groups: 0

Topological Properties
Globularity: 0.0735342	Sterimol/B1: 2.08779	Sterimol/B2: 3.55219	Sterimol/B3: 5.4827
Sterimol/B4: 7.86504	Sterimol/L: 19.6945

Surface and Volume Properties
Accessible surface: 670.587	Positive charged surface: 490.93	Negative charged surface: 179.657	Volume: 368.25
Hydrophobic surface: 602.505	Hydrophilic surface: 68.082

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.