MMsINC Database Search


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MMsINC code: MMs00390053

Type: Neutral
Formula: C₂₈H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3ccc(cc3)-c3ccccc3)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C28H22N2O2/c1-18-8-15-26-25(16-18)30-28(32-26)23-10-9-19(2)24(17-23)29-27(31)22-13-11-21(12-14-22)20-6-4-3-5-7-20/h3-17H,1-2H3,(H,29,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.705 kcal/mol

Physical Properties
Molecular Weight: 418.496 g/mol	logS: -9.73131	SlogP: 7.03094	Reactive groups: 0

Topological Properties
Globularity: 0.00820783	Sterimol/B1: 2.62093	Sterimol/B2: 3.06844	Sterimol/B3: 3.15187
Sterimol/B4: 9.31393	Sterimol/L: 22.8974

Surface and Volume Properties
Accessible surface: 737.849	Positive charged surface: 390.584	Negative charged surface: 334.912	Volume: 415
Hydrophobic surface: 669.287	Hydrophilic surface: 68.562

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.