MMsINC Database Search


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MMsINC code: MMs00900303

Type: Neutral
Formula: C₂₆H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1Nc1ccc(cc1)CC)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H22N4/c1-2-19-13-15-21(16-14-19)29-25-24-23(20-9-5-3-6-10-20)17-30(26(24)28-18-27-25)22-11-7-4-8-12-22/h3-18H,2H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.384 kcal/mol

Physical Properties
Molecular Weight: 390.49 g/mol	logS: -8.87967	SlogP: 6.39347	Reactive groups: 0

Topological Properties
Globularity: 0.0445674	Sterimol/B1: 2.54691	Sterimol/B2: 4.0422	Sterimol/B3: 4.13535
Sterimol/B4: 8.53236	Sterimol/L: 19.4708

Surface and Volume Properties
Accessible surface: 687.979	Positive charged surface: 416.485	Negative charged surface: 266.781	Volume: 396.25
Hydrophobic surface: 606.83	Hydrophilic surface: 81.149

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.