MMsINC Database Search


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MMsINC code: MMs00775110

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1cc(cc(OC)c1O)C(c1c2c([nH]c1)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H22N2O3/c1-29-22-11-15(12-23(30-2)25(22)28)24(18-13-26-20-9-5-3-7-16(18)20)19-14-27-21-10-6-4-8-17(19)21/h3-14,24,26-28H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.382 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.14888	SlogP: 5.5522	Reactive groups: 0

Topological Properties
Globularity: 0.605301	Sterimol/B1: 2.38644	Sterimol/B2: 5.85099	Sterimol/B3: 7.80888
Sterimol/B4: 9.45805	Sterimol/L: 13.1642

Surface and Volume Properties
Accessible surface: 667.902	Positive charged surface: 430.012	Negative charged surface: 227.612	Volume: 385
Hydrophobic surface: 530.095	Hydrophilic surface: 137.807

Pharmacophoric Properties
Hydrogen bond donors: 3	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.