MMsINC Database Search


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MMsINC code: MMs01732589

Type: Neutral
Formula: C₂₁H₃₀N₄+2

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)C1CC[NH+](CC1)Cc1ncccc1

InChI:

InChI=1/C21H28N4/c1-2-7-20(8-3-1)24-14-16-25(17-15-24)21-9-12-23(13-10-21)18-19-6-4-5-11-22-19/h1-8,11,21H,9-10,12-18H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.547 kcal/mol

Physical Properties
Molecular Weight: 338.499 g/mol	logS: -2.42319	SlogP: 0.3004	Reactive groups: 0

Topological Properties
Globularity: 0.0437935	Sterimol/B1: 2.48415	Sterimol/B2: 3.59007	Sterimol/B3: 4.40662
Sterimol/B4: 5.01885	Sterimol/L: 19.9906

Surface and Volume Properties
Accessible surface: 636.473	Positive charged surface: 487.613	Negative charged surface: 148.86	Volume: 363.375
Hydrophobic surface: 579.298	Hydrophilic surface: 57.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01732590
IBS-ZINC00207679