MMsINC Database Search


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MMsINC code: MMs00885436

Type: Neutral
Formula: C₂₆H₂₂N₄

SMILES:

n1cnc2n(cc(c2c1Nc1ccccc1C)-c1ccccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.72 kcal/mol

Physical Properties
Molecular Weight: 390.49 g/mol	logS: -8.52492	SlogP: 6.44794	Reactive groups: 0

Topological Properties
Globularity: 0.0557431	Sterimol/B1: 2.3561	Sterimol/B2: 5.10341	Sterimol/B3: 6.16127
Sterimol/B4: 6.209	Sterimol/L: 17.6763

Surface and Volume Properties
Accessible surface: 661.939	Positive charged surface: 397.003	Negative charged surface: 260.291	Volume: 394.875
Hydrophobic surface: 605.782	Hydrophilic surface: 56.157

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.