MMsINC Database Search


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MMsINC code: MMs00130083

Type: Ionized
Formula: C₁₅H₂₁N₆O+

SMILES:

O=C(N)C1CC[NH+](CC1)Cc1nnnn1Cc1ccccc1

InChI:

InChI=1/C15H20N6O/c16-15(22)13-6-8-20(9-7-13)11-14-17-18-19-21(14)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H2,16,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.93 kcal/mol

Physical Properties
Molecular Weight: 301.374 g/mol	logS: -1.26367	SlogP: -0.4656	Reactive groups: 0

Topological Properties
Globularity: 0.0935508	Sterimol/B1: 2.48753	Sterimol/B2: 3.41623	Sterimol/B3: 4.08984
Sterimol/B4: 7.57145	Sterimol/L: 15.2155

Surface and Volume Properties
Accessible surface: 545.3	Positive charged surface: 351.984	Negative charged surface: 159.218	Volume: 293.625
Hydrophobic surface: 380.739	Hydrophilic surface: 164.561

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs00130082
ASINEX-ZINC00413437