MMsINC Database Search


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MMsINC code: MMs00179499

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

[nH]1cc(c2c1cccc2)C1n2nc(cc2-c2cc(ccc2N1)C)C

InChI:

InChI=1/C20H18N4/c1-12-7-8-18-15(9-12)19-10-13(2)23-24(19)20(22-18)16-11-21-17-6-4-3-5-14(16)17/h3-11,20-22H,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1107 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -4.78125	SlogP: 4.71614	Reactive groups: 0

Topological Properties
Globularity: 0.125224	Sterimol/B1: 2.44386	Sterimol/B2: 3.9529	Sterimol/B3: 5.36929
Sterimol/B4: 7.39601	Sterimol/L: 15.3451

Surface and Volume Properties
Accessible surface: 562.406	Positive charged surface: 335.096	Negative charged surface: 222.946	Volume: 312
Hydrophobic surface: 480.79	Hydrophilic surface: 81.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.