MMsINC Database Search


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MMsINC code: MMs03339243

Type: Neutral
Formula: C₂₈H₂₂N₂O

SMILES:

O(C)c1ccc2c(cccc2)c1C(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C28H22N2O/c1-31-26-15-14-18-8-2-3-9-19(18)28(26)27(22-16-29-24-12-6-4-10-20(22)24)23-17-30-25-13-7-5-11-21(23)25/h2-17,27,29-30H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.388 kcal/mol

Physical Properties
Molecular Weight: 402.497 g/mol	logS: -7.33833	SlogP: 6.9912	Reactive groups: 0

Topological Properties
Globularity: 0.184874	Sterimol/B1: 4.11931	Sterimol/B2: 4.17979	Sterimol/B3: 4.56049
Sterimol/B4: 8.54426	Sterimol/L: 13.7698

Surface and Volume Properties
Accessible surface: 627.371	Positive charged surface: 374.976	Negative charged surface: 239.446	Volume: 396.375
Hydrophobic surface: 557.479	Hydrophilic surface: 69.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.