MMsINC Database Search


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MMsINC code: MMs03244107

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1c2cc(N)ccc2n(c1\C=C\c1ccc(N)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C22H20N4/c1-15-2-10-19(11-3-15)26-21-12-9-18(24)14-20(21)25-22(26)13-6-16-4-7-17(23)8-5-16/h2-14H,23-24H2,1H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.519 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -5.51723	SlogP: 4.66872	Reactive groups: 0

Topological Properties
Globularity: 0.0303813	Sterimol/B1: 1.969	Sterimol/B2: 3.41392	Sterimol/B3: 3.41508
Sterimol/B4: 11.4326	Sterimol/L: 17.2829

Surface and Volume Properties
Accessible surface: 629.917	Positive charged surface: 379.707	Negative charged surface: 250.209	Volume: 347.375
Hydrophobic surface: 487.983	Hydrophilic surface: 141.934

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