MMsINC Database Search


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MMsINC code: MMs00536803

Type: Neutral
Formula: C₂₇H₂₀N₂O₂

SMILES:

o1c2c(nc1-c1ccc(\N=C\c3ccc(OCc4ccccc4)cc3)cc1)cccc2

InChI:

InChI=1/C27H20N2O2/c1-2-6-21(7-3-1)19-30-24-16-10-20(11-17-24)18-28-23-14-12-22(13-15-23)27-29-25-8-4-5-9-26(25)31-27/h1-18H,19H2/b28-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.029 kcal/mol

Physical Properties
Molecular Weight: 404.469 g/mol	logS: -8.44357	SlogP: 7.0908	Reactive groups: 0

Topological Properties
Globularity: 0.0125966	Sterimol/B1: 3.35147	Sterimol/B2: 3.38059	Sterimol/B3: 3.87962
Sterimol/B4: 3.98842	Sterimol/L: 26.2084

Surface and Volume Properties
Accessible surface: 745.235	Positive charged surface: 418.952	Negative charged surface: 326.283	Volume: 401.5
Hydrophobic surface: 680.504	Hydrophilic surface: 64.731

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.