MMsINC Database Search


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MMsINC code: MMs03836227

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1ccc(NC(=O)NC(CC)c2ccccc2)cc1)CCCC

InChI:

InChI=1/C21H26N2O3/c1-3-5-15-26-20(24)17-11-13-18(14-12-17)22-21(25)23-19(4-2)16-9-7-6-8-10-16/h6-14,19H,3-5,15H2,1-2H3,(H2,22,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2623 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.151	SlogP: 5.0118	Reactive groups: 0

Topological Properties
Globularity: 0.0342353	Sterimol/B1: 3.60926	Sterimol/B2: 3.80114	Sterimol/B3: 4.07077
Sterimol/B4: 4.98688	Sterimol/L: 23.0936

Surface and Volume Properties
Accessible surface: 689.278	Positive charged surface: 447.929	Negative charged surface: 241.349	Volume: 360.625
Hydrophobic surface: 567.03	Hydrophilic surface: 122.248

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.