MMsINC Database Search


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MMsINC code: MMs01811744

Type: Neutral
Formula: C₂₇H₂₂N₂O₂

SMILES:

O(c1cc2c(cc1)cccc2)c1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C27H22N2O2/c1-18(2)30-22-14-12-20(13-15-22)26-28-25-10-6-5-9-24(25)27(29-26)31-23-16-11-19-7-3-4-8-21(19)17-23/h3-18H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.422 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -9.49673	SlogP: 7.0295	Reactive groups: 0

Topological Properties
Globularity: 0.043326	Sterimol/B1: 2.96832	Sterimol/B2: 4.10376	Sterimol/B3: 5.37551
Sterimol/B4: 10.6505	Sterimol/L: 16.9479

Surface and Volume Properties
Accessible surface: 711.908	Positive charged surface: 400.339	Negative charged surface: 289.856	Volume: 404.75
Hydrophobic surface: 630.533	Hydrophilic surface: 81.375

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: 0

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Ions/Tautomers related molecules: no related molecules available.