MMsINC Database Search


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MMsINC code: MMs00975700

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(CC)c1cc2c3n(nc(c3cnc2cc1)-c1cc(OC)ccc1)-c1ccccc1

InChI:

InChI=1/C25H21N3O2/c1-3-30-20-12-13-23-21(15-20)25-22(16-26-23)24(17-8-7-11-19(14-17)29-2)27-28(25)18-9-5-4-6-10-18/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.411 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.79716	SlogP: 5.648	Reactive groups: 0

Topological Properties
Globularity: 0.0267953	Sterimol/B1: 2.45692	Sterimol/B2: 3.7483	Sterimol/B3: 5.32778
Sterimol/B4: 6.90294	Sterimol/L: 19.969

Surface and Volume Properties
Accessible surface: 676.685	Positive charged surface: 435.289	Negative charged surface: 231.839	Volume: 388.125
Hydrophobic surface: 600.341	Hydrophilic surface: 76.344

Pharmacophoric Properties
Hydrogen bond donors: 0	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.