MMsINC Database Search


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MMsINC code: MMs02588146

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C(N\C(=C/c1ccc(cc1)C)\C(=O)NCC(C)C)c1ccc(cc1)C

InChI:

InChI=1/C22H26N2O2/c1-15(2)14-23-22(26)20(13-18-9-5-16(3)6-10-18)24-21(25)19-11-7-17(4)8-12-19/h5-13,15H,14H2,1-4H3,(H,23,26)(H,24,25)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.959 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -5.72144	SlogP: 3.84654	Reactive groups: 0

Topological Properties
Globularity: 0.0424446	Sterimol/B1: 2.4724	Sterimol/B2: 3.01763	Sterimol/B3: 3.51646
Sterimol/B4: 10.374	Sterimol/L: 17.7897

Surface and Volume Properties
Accessible surface: 664.945	Positive charged surface: 405.794	Negative charged surface: 259.151	Volume: 366.5
Hydrophobic surface: 563.181	Hydrophilic surface: 101.764

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.