MMsINC Database Search


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MMsINC code: MMs03302367

Type: Neutral
Formula: C₂₀H₂₄N₄+2

SMILES:

[n+]1(cc(ccc1N)C)Cc1ccc(cc1)C[n+]1cc(ccc1N)C

InChI:

InChI=1/C20H22N4/c1-15-3-9-19(21)23(11-15)13-17-5-7-18(8-6-17)14-24-12-16(2)4-10-20(24)22/h3-12,21-22H,13-14H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.058 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -2.52886	SlogP: 2.67224	Reactive groups: 0

Topological Properties
Globularity: 0.0607831	Sterimol/B1: 2.24897	Sterimol/B2: 3.33107	Sterimol/B3: 4.31946
Sterimol/B4: 7.08811	Sterimol/L: 16.528

Surface and Volume Properties
Accessible surface: 594.75	Positive charged surface: 407.332	Negative charged surface: 187.418	Volume: 335.625
Hydrophobic surface: 466.62	Hydrophilic surface: 128.13

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.