MMsINC Database Search


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MMsINC code: MMs02642488

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n1c(nc2c(cccc2)c1-n1nc(cc1C)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N4/c1-13-8-10-16(11-9-13)19-21-18-7-5-4-6-17(18)20(22-19)24-15(3)12-14(2)23-24/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1102 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -6.38595	SlogP: 4.40776	Reactive groups: 0

Topological Properties
Globularity: 0.0486685	Sterimol/B1: 3.27888	Sterimol/B2: 3.79612	Sterimol/B3: 4.31082
Sterimol/B4: 7.99066	Sterimol/L: 16.1254

Surface and Volume Properties
Accessible surface: 579.117	Positive charged surface: 329.158	Negative charged surface: 240.49	Volume: 318.25
Hydrophobic surface: 536.641	Hydrophilic surface: 42.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.