MMsINC Database Search


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MMsINC code: MMs02428157

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O=C/1c2c(n(C)c(C(OCC)=O)c2C)CC\C\1=C/NCCc1ccccc1

InChI:

InChI=1/C22H26N2O3/c1-4-27-22(26)20-15(2)19-18(24(20)3)11-10-17(21(19)25)14-23-13-12-16-8-6-5-7-9-16/h5-9,14,23H,4,10-13H2,1-3H3/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2193 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.14653	SlogP: 3.71446	Reactive groups: 1

Topological Properties
Globularity: 0.0252323	Sterimol/B1: 3.51798	Sterimol/B2: 3.68232	Sterimol/B3: 3.98301
Sterimol/B4: 5.46934	Sterimol/L: 22.5058

Surface and Volume Properties
Accessible surface: 675.401	Positive charged surface: 466.394	Negative charged surface: 209.007	Volume: 371.25
Hydrophobic surface: 580.4	Hydrophilic surface: 95.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02428158
NCID-ZINC05012802