MMsINC Database Search


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MMsINC code: MMs01843902

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(c1ccc(OC)cc1CC=C)c1nc(nc2c1cccc2)-c1cccc(OC)c1O

InChI:

InChI=1/C25H22N2O4/c1-4-8-16-15-17(29-2)13-14-21(16)31-25-18-9-5-6-11-20(18)26-24(27-25)19-10-7-12-22(30-3)23(19)28/h4-7,9-15,28H,1,8H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.669 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -7.81102	SlogP: 5.54037	Reactive groups: 0

Topological Properties
Globularity: 0.283398	Sterimol/B1: 2.23059	Sterimol/B2: 2.3903	Sterimol/B3: 9.18391
Sterimol/B4: 12.1222	Sterimol/L: 14.8374

Surface and Volume Properties
Accessible surface: 710.984	Positive charged surface: 466.978	Negative charged surface: 236.881	Volume: 398.625
Hydrophobic surface: 589.836	Hydrophilic surface: 121.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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: 1

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Ions/Tautomers related molecules: no related molecules available.