MMsINC Database Search


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MMsINC code: MMs03279955

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)c2c3c(nc(-c4ccc(OC)cc4)c2C)cccc3)cc1

InChI:

InChI=1/C26H24N2O3/c1-4-31-21-15-11-19(12-16-21)27-26(29)24-17(2)25(18-9-13-20(30-3)14-10-18)28-23-8-6-5-7-22(23)24/h5-16H,4H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.256 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -6.92703	SlogP: 5.86982	Reactive groups: 0

Topological Properties
Globularity: 0.0318707	Sterimol/B1: 2.45224	Sterimol/B2: 3.14291	Sterimol/B3: 4.55611
Sterimol/B4: 9.12748	Sterimol/L: 21.8424

Surface and Volume Properties
Accessible surface: 714.173	Positive charged surface: 449.023	Negative charged surface: 259.496	Volume: 407.25
Hydrophobic surface: 623.405	Hydrophilic surface: 90.768

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.