MMsINC Database Search


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MMsINC code: MMs00858835

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n12nc(cc1N=C(C)C(c1ccccc1)=C2N)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N4/c1-13-8-10-15(11-9-13)17-12-18-22-14(2)19(20(21)24(18)23-17)16-6-4-3-5-7-16/h3-12H,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.548 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -5.60331	SlogP: 4.24902	Reactive groups: 0

Topological Properties
Globularity: 0.0237282	Sterimol/B1: 3.33488	Sterimol/B2: 3.34364	Sterimol/B3: 3.40168
Sterimol/B4: 5.67748	Sterimol/L: 18.6779

Surface and Volume Properties
Accessible surface: 579.987	Positive charged surface: 334.372	Negative charged surface: 245.616	Volume: 315.375
Hydrophobic surface: 500.664	Hydrophilic surface: 79.323

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.