MMsINC Database Search


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MMsINC code: MMs00411922

Type: Tautomer
Formula: C₂₀H₂₄N₄+2

SMILES:

[nH+]1ccccc1NCc1cc(C)c(cc1C)CNc1[nH+]cccc1

InChI:

InChI=1/C20H22N4/c1-15-11-18(14-24-20-8-4-6-10-22-20)16(2)12-17(15)13-23-19-7-3-5-9-21-19/h3-12H,13-14H2,1-2H3,(H,21,23)(H,22,24)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2227 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -3.5189	SlogP: 3.68864	Reactive groups: 0

Topological Properties
Globularity: 0.0766474	Sterimol/B1: 2.32877	Sterimol/B2: 2.4696	Sterimol/B3: 5.71547
Sterimol/B4: 7.35411	Sterimol/L: 20.135

Surface and Volume Properties
Accessible surface: 625.419	Positive charged surface: 441.593	Negative charged surface: 183.826	Volume: 339.375
Hydrophobic surface: 492.985	Hydrophilic surface: 132.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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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Parent related molecule:

MMs00411921
ASINEX-ZINC04952728