MMsINC Database Search


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MMsINC code: MMs01050294

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C

InChI:

InChI=1/C22H26N2O3/c1-15(2)12-20(24-14-17-6-4-5-7-19(17)22(24)26)21(25)23-13-16-8-10-18(27-3)11-9-16/h4-11,15,20H,12-14H2,1-3H3,(H,23,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3019 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -5.09769	SlogP: 3.9149	Reactive groups: 0

Topological Properties
Globularity: 0.0807631	Sterimol/B1: 2.43721	Sterimol/B2: 3.03772	Sterimol/B3: 5.63143
Sterimol/B4: 7.22161	Sterimol/L: 20.034

Surface and Volume Properties
Accessible surface: 670.947	Positive charged surface: 445.059	Negative charged surface: 225.888	Volume: 370.25
Hydrophobic surface: 558.752	Hydrophilic surface: 112.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.