MMsINC Database Search


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MMsINC code: MMs01779596

Type: Neutral
Formula: C₂₇H₂₀N₂O₃

SMILES:

O(c1ccc(OCc2ccccc2)cc1)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

InChI=1/C27H20N2O3/c30-25-13-7-5-11-23(25)26-28-24-12-6-4-10-22(24)27(29-26)32-21-16-14-20(15-17-21)31-18-19-8-2-1-3-9-19/h1-17,30H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.185 kcal/mol

Physical Properties
Molecular Weight: 420.468 g/mol	logS: -8.37038	SlogP: 6.6401	Reactive groups: 0

Topological Properties
Globularity: 0.0861001	Sterimol/B1: 3.03439	Sterimol/B2: 5.08499	Sterimol/B3: 6.81668
Sterimol/B4: 7.22693	Sterimol/L: 18.6636

Surface and Volume Properties
Accessible surface: 732.263	Positive charged surface: 410.548	Negative charged surface: 313.881	Volume: 405.625
Hydrophobic surface: 662.109	Hydrophilic surface: 70.154

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.