MMsINC Database Search


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MMsINC code: MMs03885046

Type: Neutral
Formula: C₂₆H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1N(Cc1ccccc1)C)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.575 kcal/mol

Physical Properties
Molecular Weight: 390.49 g/mol	logS: -7.96552	SlogP: 5.9903	Reactive groups: 0

Topological Properties
Globularity: 0.0785915	Sterimol/B1: 2.33378	Sterimol/B2: 3.9609	Sterimol/B3: 5.06124
Sterimol/B4: 7.60625	Sterimol/L: 18.294

Surface and Volume Properties
Accessible surface: 639.462	Positive charged surface: 413.529	Negative charged surface: 222.584	Volume: 396.125
Hydrophobic surface: 578.374	Hydrophilic surface: 61.088

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.