MMsINC Database Search


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MMsINC code: MMs00196194

Type: Neutral
Formula: C₂₅H₂₀N₄

SMILES:

n1cc(ccc1)\C=N\c1ccc(cc1)Cc1ccc(\N=C\c2cccnc2)cc1

InChI:

InChI=1/C25H20N4/c1-3-22(16-26-13-1)18-28-24-9-5-20(6-10-24)15-21-7-11-25(12-8-21)29-19-23-4-2-14-27-17-23/h1-14,16-19H,15H2/b28-18+,29-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.29 kcal/mol

Physical Properties
Molecular Weight: 376.463 g/mol	logS: -4.83446	SlogP: 5.56857	Reactive groups: 0

Topological Properties
Globularity: 0.0412666	Sterimol/B1: 3.20985	Sterimol/B2: 3.48645	Sterimol/B3: 4.54385
Sterimol/B4: 6.49432	Sterimol/L: 23.0333

Surface and Volume Properties
Accessible surface: 702.922	Positive charged surface: 477.077	Negative charged surface: 225.845	Volume: 385.625
Hydrophobic surface: 637.972	Hydrophilic surface: 64.95

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: 1

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Ions/Tautomers related molecules: no related molecules available.