MMsINC Database Search


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MMsINC code: MMs00571116

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n12nc(cc1-c1c(NC2c2cc3ncccc3cc2)cccc1)C

InChI:

InChI=1/C20H16N4/c1-13-11-19-16-6-2-3-7-17(16)22-20(24(19)23-13)15-9-8-14-5-4-10-21-18(14)12-15/h2-12,20,22H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.104 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -4.60597	SlogP: 4.47462	Reactive groups: 0

Topological Properties
Globularity: 0.151416	Sterimol/B1: 2.08751	Sterimol/B2: 2.86651	Sterimol/B3: 4.72589
Sterimol/B4: 10.3458	Sterimol/L: 13.5482

Surface and Volume Properties
Accessible surface: 554.306	Positive charged surface: 334.498	Negative charged surface: 214.401	Volume: 304.75
Hydrophobic surface: 489.765	Hydrophilic surface: 64.541

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.