MMsINC Database Search


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MMsINC code: MMs02345077

Type: Neutral
Formula: C₁₈H₂₈N₄+2

SMILES:

[N+](Cc1ccc(cc1)C[N+](CCC#N)(C)C)(CCC#N)(C)C

InChI:

InChI=1/C18H28N4/c1-21(2,13-5-11-19)15-17-7-9-18(10-8-17)16-22(3,4)14-6-12-20/h7-10H,5-6,13-16H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.611 kcal/mol

Physical Properties
Molecular Weight: 300.45 g/mol	logS: -1.3856	SlogP: 3.19957	Reactive groups: 0

Topological Properties
Globularity: 0.0532487	Sterimol/B1: 2.42019	Sterimol/B2: 2.54258	Sterimol/B3: 4.00535
Sterimol/B4: 4.81659	Sterimol/L: 20.7469

Surface and Volume Properties
Accessible surface: 575.501	Positive charged surface: 441.76	Negative charged surface: 133.742	Volume: 327.125
Hydrophobic surface: 337.907	Hydrophilic surface: 237.594

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