MMsINC Database Search


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MMsINC code: MMs00570570

Type: Neutral
Formula: C₂₈H₂₈N₂O₂

SMILES:

O(Cc1ccc(cc1)C(C)(C)C)c1nc2c(nc1\C=C/c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C28H28N2O2/c1-28(2,3)22-14-9-21(10-15-22)19-32-27-26(29-24-7-5-6-8-25(24)30-27)18-13-20-11-16-23(31-4)17-12-20/h5-18H,19H2,1-4H3/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.375 kcal/mol

Physical Properties
Molecular Weight: 424.544 g/mol	logS: -7.28378	SlogP: 6.9517	Reactive groups: 0

Topological Properties
Globularity: 0.0487174	Sterimol/B1: 3.42809	Sterimol/B2: 4.16365	Sterimol/B3: 5.74085
Sterimol/B4: 5.9026	Sterimol/L: 20.8699

Surface and Volume Properties
Accessible surface: 737.104	Positive charged surface: 486.092	Negative charged surface: 251.012	Volume: 436.125
Hydrophobic surface: 638.481	Hydrophilic surface: 98.623

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.