MMsINC Database Search


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MMsINC code: MMs02326905

Type: Neutral
Formula: C₁₄H₂₂N₅+

SMILES:

[N+](C)(C)(C)c1ncnc2n(cnc12)C1CCCCC1

InChI:

InChI=1/C14H22N5/c1-19(2,3)14-12-13(15-9-16-14)18(10-17-12)11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3746 kcal/mol

Physical Properties
Molecular Weight: 260.365 g/mol	logS: -2.94538	SlogP: 2.6237	Reactive groups: 0

Topological Properties
Globularity: 0.0920388	Sterimol/B1: 2.42503	Sterimol/B2: 2.6496	Sterimol/B3: 4.82436
Sterimol/B4: 6.24465	Sterimol/L: 14.9995

Surface and Volume Properties
Accessible surface: 489.879	Positive charged surface: 439.909	Negative charged surface: 49.97	Volume: 268.25
Hydrophobic surface: 384.012	Hydrophilic surface: 105.867

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