MMsINC Database Search


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MMsINC code: MMs00535846

Type: Neutral
Formula: C₂₆H₂₄N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)C(C)(C)C)cc(\N=C\c1ccc(cc1)C(OC)=O)cc2

InChI:

InChI=1/C26H24N2O3/c1-26(2,3)20-11-9-18(10-12-20)24-28-22-15-21(13-14-23(22)31-24)27-16-17-5-7-19(8-6-17)25(29)30-4/h5-16H,1-4H3/b27-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.742 kcal/mol

Physical Properties
Molecular Weight: 412.489 g/mol	logS: -9.0266	SlogP: 6.3295	Reactive groups: 0

Topological Properties
Globularity: 0.0138017	Sterimol/B1: 2.4151	Sterimol/B2: 4.61203	Sterimol/B3: 4.77342
Sterimol/B4: 4.96593	Sterimol/L: 24.8864

Surface and Volume Properties
Accessible surface: 742.568	Positive charged surface: 475.318	Negative charged surface: 267.25	Volume: 410.75
Hydrophobic surface: 594.82	Hydrophilic surface: 147.748

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.