MMsINC Database Search


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MMsINC code: MMs03251055

Type: Neutral
Formula: C₂₂H₂₁N₄+

SMILES:

[n+]1(ccc(cc1)CCn1nnc(c1-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C22H21N4/c1-25-15-12-18(13-16-25)14-17-26-22(20-10-6-3-7-11-20)21(23-24-26)19-8-4-2-5-9-19/h2-13,15-16H,14,17H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7002 kcal/mol

Physical Properties
Molecular Weight: 341.438 g/mol	logS: -4.4664	SlogP: 4.30487	Reactive groups: 0

Topological Properties
Globularity: 0.0458968	Sterimol/B1: 3.35498	Sterimol/B2: 3.71104	Sterimol/B3: 5.13785
Sterimol/B4: 5.60382	Sterimol/L: 18.192

Surface and Volume Properties
Accessible surface: 607.825	Positive charged surface: 402.318	Negative charged surface: 205.506	Volume: 350.5
Hydrophobic surface: 506.429	Hydrophilic surface: 101.396

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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Ions/Tautomers related molecules: no related molecules available.