MMsINC Database Search


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MMsINC code: MMs00975715

Type: Neutral
Formula: C₂₅H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nn(c2c1cnc1c2cccc1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.577 kcal/mol

Physical Properties
Molecular Weight: 395.462 g/mol	logS: -6.94387	SlogP: 5.56632	Reactive groups: 0

Topological Properties
Globularity: 0.0428571	Sterimol/B1: 2.55854	Sterimol/B2: 2.82676	Sterimol/B3: 4.19379
Sterimol/B4: 10.1676	Sterimol/L: 18.086

Surface and Volume Properties
Accessible surface: 673.081	Positive charged surface: 442.505	Negative charged surface: 219.781	Volume: 384.75
Hydrophobic surface: 618.54	Hydrophilic surface: 54.541

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.