MMsINC Database Search


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MMsINC code: MMs00634144

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(NC(C)c1ccccc1)c1cc(NC(=O)C(CC)CC)ccc1

InChI:

InChI=1/C21H26N2O2/c1-4-16(5-2)20(24)23-19-13-9-12-18(14-19)21(25)22-15(3)17-10-7-6-8-11-17/h6-16H,4-5H2,1-3H3,(H,22,25)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2332 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.26955	SlogP: 4.6478	Reactive groups: 0

Topological Properties
Globularity: 0.0452361	Sterimol/B1: 3.13292	Sterimol/B2: 4.557	Sterimol/B3: 5.02889
Sterimol/B4: 5.79988	Sterimol/L: 19.1411

Surface and Volume Properties
Accessible surface: 646.927	Positive charged surface: 396.228	Negative charged surface: 250.698	Volume: 351.5
Hydrophobic surface: 521.308	Hydrophilic surface: 125.619

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.