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MMsINC code: MMs00610765

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O=C(Nc1ccc(cc1)CC)CCCC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C21H26N2O2/c1-3-16-8-12-18(13-9-16)22-20(24)6-5-7-21(25)23-19-14-10-17(4-2)11-15-19/h8-15H,3-7H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2418 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -5.52729	SlogP: 4.55884	Reactive groups: 0

Topological Properties
Globularity: 0.0201106	Sterimol/B1: 2.43608	Sterimol/B2: 2.97433	Sterimol/B3: 4.21394
Sterimol/B4: 5.22977	Sterimol/L: 23.2706

Surface and Volume Properties
Accessible surface: 669.791	Positive charged surface: 451.972	Negative charged surface: 217.819	Volume: 353.5
Hydrophobic surface: 539.196	Hydrophilic surface: 130.595

Pharmacophoric Properties
Hydrogen bond donors: 2	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.