MMsINC Database Search


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MMsINC code: MMs03814391

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(NC(C(=O)NC(CC)C)C)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-4-15(2)22-20(24)16(3)23-21(25)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16,19H,4H2,1-3H3,(H,22,24)(H,23,25)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7785 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.59091	SlogP: 3.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0997329	Sterimol/B1: 3.20018	Sterimol/B2: 3.38421	Sterimol/B3: 5.30879
Sterimol/B4: 7.67632	Sterimol/L: 16.8095

Surface and Volume Properties
Accessible surface: 641.928	Positive charged surface: 397.363	Negative charged surface: 244.565	Volume: 353.625
Hydrophobic surface: 529.249	Hydrophilic surface: 112.679

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

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.