MMsINC Database Search


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MMsINC code: MMs03189655

Type: Ionized
Formula: C₂₂H₂₁N₄+

SMILES:

[NH2+](Cc1cn(nc1-c1cccnc1)-c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H20N4/c1-3-8-18(9-4-1)14-24-16-20-17-26(21-11-5-2-6-12-21)25-22(20)19-10-7-13-23-15-19/h1-13,15,17,24H,14,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9719 kcal/mol

Physical Properties
Molecular Weight: 341.438 g/mol	logS: -4.15984	SlogP: 3.7307	Reactive groups: 0

Topological Properties
Globularity: 0.1071	Sterimol/B1: 2.29016	Sterimol/B2: 3.54774	Sterimol/B3: 5.63836
Sterimol/B4: 8.38282	Sterimol/L: 17.2298

Surface and Volume Properties
Accessible surface: 637.996	Positive charged surface: 391.775	Negative charged surface: 246.222	Volume: 356.375
Hydrophobic surface: 569.769	Hydrophilic surface: 68.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs03189654
PUBCHEM-ZINC05014049