MMsINC Database Search


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MMsINC code: MMs00519516

Type: Neutral
Formula: C₂₆H₂₁N₃O

SMILES:

o1nc(nc1CC(c1ccccc1)c1ccccc1)-c1ccc(-n2cccc2)cc1

InChI:

InChI=1/C26H21N3O/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)19-25-27-26(28-30-25)22-13-15-23(16-14-22)29-17-7-8-18-29/h1-18,24H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.671 kcal/mol

Physical Properties
Molecular Weight: 391.474 g/mol	logS: -6.85168	SlogP: 5.90187	Reactive groups: 0

Topological Properties
Globularity: 0.0529653	Sterimol/B1: 2.43301	Sterimol/B2: 3.48637	Sterimol/B3: 4.9583
Sterimol/B4: 7.78054	Sterimol/L: 20.9274

Surface and Volume Properties
Accessible surface: 678.849	Positive charged surface: 352.506	Negative charged surface: 326.343	Volume: 389.875
Hydrophobic surface: 602.711	Hydrophilic surface: 76.138

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.