MMsINC Database Search


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MMsINC code: MMs00976081

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1CC(N=C1c1n(ccc1)Cc1ccccc1OCC)c1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-2-25-21-13-7-6-11-18(21)15-24-14-8-12-20(24)22-23-19(16-26-22)17-9-4-3-5-10-17/h3-14,19H,2,15-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6139 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.41376	SlogP: 4.8151	Reactive groups: 0

Topological Properties
Globularity: 0.0422086	Sterimol/B1: 3.28968	Sterimol/B2: 3.4826	Sterimol/B3: 3.77542
Sterimol/B4: 7.13646	Sterimol/L: 18.3658

Surface and Volume Properties
Accessible surface: 618.004	Positive charged surface: 385.756	Negative charged surface: 232.249	Volume: 352
Hydrophobic surface: 556.119	Hydrophilic surface: 61.885

Pharmacophoric Properties
Hydrogen bond donors: 0	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.