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MMsINC code: MMs00893444

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(C)c1cc(n(CC(=O)NC2CCCCC2)c1C)-c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-15-19(16(2)24)13-20(17-9-5-3-6-10-17)23(15)14-21(25)22-18-11-7-4-8-12-18/h3,5-6,9-10,13,18H,4,7-8,11-12,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2503 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.38666	SlogP: 4.38142	Reactive groups: 0

Topological Properties
Globularity: 0.0876985	Sterimol/B1: 2.32004	Sterimol/B2: 2.76646	Sterimol/B3: 4.8566
Sterimol/B4: 10.1846	Sterimol/L: 16.2083

Surface and Volume Properties
Accessible surface: 605.868	Positive charged surface: 392.053	Negative charged surface: 213.815	Volume: 349.875
Hydrophobic surface: 535.415	Hydrophilic surface: 70.453

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

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.