MMsINC Database Search


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MMsINC code: MMs01928516

Type: Ionized
Formula: C₁₆H₂₀N₅O+

SMILES:

O(C)c1c2c3ncnc(N4CC[NH+](CC4)C)c3[nH]c2ccc1

InChI:

InChI=1/C16H19N5O/c1-20-6-8-21(9-7-20)16-15-14(17-10-18-16)13-11(19-15)4-3-5-12(13)22-2/h3-5,10,19H,6-9H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3911 kcal/mol

Physical Properties
Molecular Weight: 298.37 g/mol	logS: -2.70451	SlogP: 0.4544	Reactive groups: 0

Topological Properties
Globularity: 0.0369908	Sterimol/B1: 2.556	Sterimol/B2: 3.8972	Sterimol/B3: 4.34983
Sterimol/B4: 6.72361	Sterimol/L: 16.0973

Surface and Volume Properties
Accessible surface: 544.491	Positive charged surface: 448.314	Negative charged surface: 90.2072	Volume: 294.375
Hydrophobic surface: 412.957	Hydrophilic surface: 131.534

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01928515
IBS-ZINC05189626