MMsINC Database Search


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MMsINC code: MMs02816770

Type: Neutral
Formula: C₃₀H₂₂N₂O₄

SMILES:

O(C(=O)c1n-2c(cc1-c1ccccc1)-c1n(-c3c-2cccc3)c(C(OC)=O)c(c1)-
c1ccccc1)C

InChI:

InChI=1/C30H22N2O4/c1-35-29(33)27-21(19-11-5-3-6-12-19)17-25-26-18-22(20-13-7-4-8-14-20)28(30(34)36-2)32(26)24-16-10-9-15-23(24)31(25)27/h3-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.18 kcal/mol

Physical Properties
Molecular Weight: 474.516 g/mol	logS: -8.3476	SlogP: 6.1556	Reactive groups: 0

Topological Properties
Globularity: 0.0372985	Sterimol/B1: 2.61957	Sterimol/B2: 3.81806	Sterimol/B3: 4.26548
Sterimol/B4: 8.54556	Sterimol/L: 18.1117

Surface and Volume Properties
Accessible surface: 745.799	Positive charged surface: 400.373	Negative charged surface: 345.426	Volume: 445.5
Hydrophobic surface: 677.876	Hydrophilic surface: 67.923

Pharmacophoric Properties
Hydrogen bond donors: 0	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.