MMsINC Database Search


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MMsINC code: MMs03313965

Type: Neutral
Formula: C₁₈H₂₀N₄+2

SMILES:

[n+]1(ccccc1N)Cc1ccc(cc1)C[n+]1ccccc1N

InChI:

InChI=1/C18H18N4/c19-17-5-1-3-11-21(17)13-15-7-9-16(10-8-15)14-22-12-4-2-6-18(22)20/h1-12,19-20H,13-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.911 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -2.20792	SlogP: 2.0554	Reactive groups: 0

Topological Properties
Globularity: 0.07307	Sterimol/B1: 2.80924	Sterimol/B2: 3.64501	Sterimol/B3: 4.57468
Sterimol/B4: 4.67027	Sterimol/L: 16.2127

Surface and Volume Properties
Accessible surface: 537.112	Positive charged surface: 361.59	Negative charged surface: 175.522	Volume: 300.125
Hydrophobic surface: 403.675	Hydrophilic surface: 133.437

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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Ions/Tautomers related molecules: no related molecules available.