MMsINC Database Search


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MMsINC code: MMs00130078

Type: Ionized
Formula: C₁₆H₂₃N₆O+

SMILES:

O=C(N)C1CC[NH+](CC1)Cc1nnnn1CCc1ccccc1

InChI:

InChI=1/C16H22N6O/c17-16(23)14-7-9-21(10-8-14)12-15-18-19-20-22(15)11-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H2,17,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.863 kcal/mol

Physical Properties
Molecular Weight: 315.401 g/mol	logS: -1.32514	SlogP: -0.27123	Reactive groups: 0

Topological Properties
Globularity: 0.109851	Sterimol/B1: 2.4601	Sterimol/B2: 3.57118	Sterimol/B3: 4.0704
Sterimol/B4: 8.83966	Sterimol/L: 16.0131

Surface and Volume Properties
Accessible surface: 573.602	Positive charged surface: 357.456	Negative charged surface: 182.108	Volume: 314.125
Hydrophobic surface: 410.011	Hydrophilic surface: 163.591

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

search links for this molecule:

Parent related molecule:

MMs00130077
ASINEX-ZINC00413328