MMsINC Database Search


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MMsINC code: MMs00866080

Type: Neutral
Formula: C₂₆H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1NCc1ccccc1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C26H22N4/c1-19-12-14-22(15-13-19)30-17-23(21-10-6-3-7-11-21)24-25(28-18-29-26(24)30)27-16-20-8-4-2-5-9-20/h2-15,17-18H,16H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.541 kcal/mol

Physical Properties
Molecular Weight: 390.49 g/mol	logS: -8.30849	SlogP: 6.27442	Reactive groups: 0

Topological Properties
Globularity: 0.0510532	Sterimol/B1: 3.55467	Sterimol/B2: 3.71441	Sterimol/B3: 5.7482
Sterimol/B4: 5.97226	Sterimol/L: 19.4527

Surface and Volume Properties
Accessible surface: 675.016	Positive charged surface: 418.667	Negative charged surface: 251.173	Volume: 398.25
Hydrophobic surface: 602.554	Hydrophilic surface: 72.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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.