MMsINC Database Search


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MMsINC code: MMs00427948

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

o1cccc1C(=O)N1CCC(CC1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H26N2O3/c1-16(9-10-17-6-3-2-4-7-17)22-20(24)18-11-13-23(14-12-18)21(25)19-8-5-15-26-19/h2-8,15-16,18H,9-14H2,1H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0523 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.01637	SlogP: 3.26927	Reactive groups: 0

Topological Properties
Globularity: 0.0540926	Sterimol/B1: 2.25192	Sterimol/B2: 2.92429	Sterimol/B3: 3.97085
Sterimol/B4: 9.41048	Sterimol/L: 16.8175

Surface and Volume Properties
Accessible surface: 647.898	Positive charged surface: 412.26	Negative charged surface: 235.638	Volume: 356.75
Hydrophobic surface: 562.482	Hydrophilic surface: 85.416

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.