MMsINC Database Search


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MMsINC code: MMs03217440

Type: Neutral
Formula: C₂₃H₁₈N₄

SMILES:

n1cc(ccc1)CC1(c2c(nccc2)-c2ncccc12)Cc1ccncc1

InChI:

InChI=1/C23H18N4/c1-4-18(16-25-9-1)15-23(14-17-7-12-24-13-8-17)19-5-2-10-26-21(19)22-20(23)6-3-11-27-22/h1-13,16H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.231 kcal/mol

Physical Properties
Molecular Weight: 350.425 g/mol	logS: -2.59504	SlogP: 4.01844	Reactive groups: 0

Topological Properties
Globularity: 0.290179	Sterimol/B1: 4.15765	Sterimol/B2: 4.24783	Sterimol/B3: 5.15449
Sterimol/B4: 6.80091	Sterimol/L: 13.5995

Surface and Volume Properties
Accessible surface: 543.985	Positive charged surface: 400.564	Negative charged surface: 143.421	Volume: 344.25
Hydrophobic surface: 483.131	Hydrophilic surface: 60.854

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.