MMsINC Database Search


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MMsINC code: MMs02379804

Type: Neutral
Formula: C₂₁H₂₂N₂O₃

SMILES:

O1CCN(CC1(O)c1cc(nc2c1cccc2)-c1ccccc1)CCO

InChI:

InChI=1/C21H22N2O3/c24-12-10-23-11-13-26-21(25,15-23)18-14-20(16-6-2-1-3-7-16)22-19-9-5-4-8-17(18)19/h1-9,14,24-25H,10-13,15H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.544 kcal/mol

Physical Properties
Molecular Weight: 350.418 g/mol	logS: -4.18241	SlogP: 2.6829	Reactive groups: 0

Topological Properties
Globularity: 0.0617806	Sterimol/B1: 3.10839	Sterimol/B2: 3.26596	Sterimol/B3: 4.40176
Sterimol/B4: 9.41044	Sterimol/L: 16.907

Surface and Volume Properties
Accessible surface: 605.672	Positive charged surface: 409.498	Negative charged surface: 187.688	Volume: 339.375
Hydrophobic surface: 502.189	Hydrophilic surface: 103.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.