MMsINC Database Search


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MMsINC code: MMs01651620

Type: Neutral
Formula: C₂₅H₂₂N₄O

SMILES:

O=C1N2C/C(=N\Cc3ccccc3)/N(CC2=Nc2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C25H22N4O/c30-25-21-13-7-8-14-22(21)27-24-17-28(16-20-11-5-2-6-12-20)23(18-29(24)25)26-15-19-9-3-1-4-10-19/h1-14H,15-18H2/b26-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.68 kcal/mol

Physical Properties
Molecular Weight: 394.478 g/mol	logS: -5.93145	SlogP: 4.8197	Reactive groups: 0

Topological Properties
Globularity: 0.137859	Sterimol/B1: 3.43072	Sterimol/B2: 4.41502	Sterimol/B3: 4.63339
Sterimol/B4: 9.54577	Sterimol/L: 15.8657

Surface and Volume Properties
Accessible surface: 669.813	Positive charged surface: 401.286	Negative charged surface: 268.527	Volume: 388.875
Hydrophobic surface: 595.059	Hydrophilic surface: 74.754

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.