MMsINC Database Search


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MMsINC code: MMs02037431

Type: Neutral
Formula: C₁₈H₂₂N₄+2

SMILES:

[nH+]1c2c([nH]c1C1CC[NH+](CC1)Cc1ncccc1)cccc2

InChI:

InChI=1/C18H20N4/c1-2-7-17-16(6-1)20-18(21-17)14-8-11-22(12-9-14)13-15-5-3-4-10-19-15/h1-7,10,14H,8-9,11-13H2,(H,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5753 kcal/mol

Physical Properties
Molecular Weight: 294.402 g/mol	logS: -2.61016	SlogP: 1.6059	Reactive groups: 0

Topological Properties
Globularity: 0.0474198	Sterimol/B1: 3.01443	Sterimol/B2: 3.60544	Sterimol/B3: 3.73381
Sterimol/B4: 5.71229	Sterimol/L: 18.3709

Surface and Volume Properties
Accessible surface: 568.614	Positive charged surface: 420.267	Negative charged surface: 148.347	Volume: 305.875
Hydrophobic surface: 489.872	Hydrophilic surface: 78.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

MMs02037432
IFLAB-ZINC04304083