MMsINC Database Search


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MMsINC code: MMs00869225

Type: Neutral
Formula: C₂₇H₂₀N₂O₂

SMILES:

O(c1ccc(OCc2ccccc2)cc1)c1nc(nc2c1cccc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.818 kcal/mol

Physical Properties
Molecular Weight: 404.469 g/mol	logS: -8.73233	SlogP: 6.9345	Reactive groups: 0

Topological Properties
Globularity: 0.0254375	Sterimol/B1: 3.58426	Sterimol/B2: 3.7022	Sterimol/B3: 6.15411
Sterimol/B4: 7.07849	Sterimol/L: 20.0935

Surface and Volume Properties
Accessible surface: 718.707	Positive charged surface: 397.11	Negative charged surface: 310.242	Volume: 400.75
Hydrophobic surface: 679.296	Hydrophilic surface: 39.411

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.