MMsINC Database Search


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MMsINC code: MMs02220437

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

Oc1ccc(cc1\C=N\CCC)Cc1cc(\C=N\CCC)c(O)cc1

InChI:

InChI=1/C21H26N2O2/c1-3-9-22-14-18-12-16(5-7-20(18)24)11-17-6-8-21(25)19(13-17)15-23-10-4-2/h5-8,12-15,24-25H,3-4,9-11H2,1-2H3/b22-14+,23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2166 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -4.03708	SlogP: 4.34637	Reactive groups: 0

Topological Properties
Globularity: 0.0520774	Sterimol/B1: 2.88461	Sterimol/B2: 3.61193	Sterimol/B3: 3.87367
Sterimol/B4: 9.28603	Sterimol/L: 18.0679

Surface and Volume Properties
Accessible surface: 686.606	Positive charged surface: 511.443	Negative charged surface: 175.163	Volume: 360
Hydrophobic surface: 534.258	Hydrophilic surface: 152.348

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.