MMsINC Database Search


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MMsINC code: MMs02871748

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O=C(N\N=C\c1ccccc1)c1cc(nc2c1cccc2)-c1cc(ccc1C)C

InChI:

InChI=1/C25H21N3O/c1-17-12-13-18(2)21(14-17)24-15-22(20-10-6-7-11-23(20)27-24)25(29)28-26-16-19-8-4-3-5-9-19/h3-16H,1-2H3,(H,28,29)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.961 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -7.46971	SlogP: 5.28254	Reactive groups: 0

Topological Properties
Globularity: 0.0447808	Sterimol/B1: 2.09907	Sterimol/B2: 2.43359	Sterimol/B3: 5.86894
Sterimol/B4: 11.9122	Sterimol/L: 17.9071

Surface and Volume Properties
Accessible surface: 692.612	Positive charged surface: 388.91	Negative charged surface: 293.977	Volume: 380
Hydrophobic surface: 613.286	Hydrophilic surface: 79.326

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.