MMsINC Database Search


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MMsINC code: MMs01177616

Type: Neutral
Formula: C₂₆H₂₂N₂O₃

SMILES:

O1CCOc2c1cc(cc2)CN(C(=O)c1nc2c(cc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C26H22N2O3/c29-26(23-12-11-21-8-4-5-9-22(21)27-23)28(17-19-6-2-1-3-7-19)18-20-10-13-24-25(16-20)31-15-14-30-24/h1-13,16H,14-15,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.75 kcal/mol

Physical Properties
Molecular Weight: 410.473 g/mol	logS: -5.95188	SlogP: 5.3814	Reactive groups: 0

Topological Properties
Globularity: 0.149375	Sterimol/B1: 2.69674	Sterimol/B2: 4.00986	Sterimol/B3: 5.22299
Sterimol/B4: 9.11968	Sterimol/L: 17.0608

Surface and Volume Properties
Accessible surface: 664.869	Positive charged surface: 410.356	Negative charged surface: 249.252	Volume: 394.375
Hydrophobic surface: 599.188	Hydrophilic surface: 65.681

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.