MMsINC Database Search


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MMsINC code: MMs01877305

Type: Ionized
Formula: C₁₆H₂₂N₅O+

SMILES:

O(C)c1cc2c3ncnc(NCCC[NH+](C)C)c3[nH]c2cc1

InChI:

InChI=1/C16H21N5O/c1-21(2)8-4-7-17-16-15-14(18-10-19-16)12-9-11(22-3)5-6-13(12)20-15/h5-6,9-10,20H,4,7-8H2,1-3H3,(H,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4073 kcal/mol

Physical Properties
Molecular Weight: 300.386 g/mol	logS: -2.62649	SlogP: 1.0662	Reactive groups: 0

Topological Properties
Globularity: 0.0144993	Sterimol/B1: 2.36387	Sterimol/B2: 3.87096	Sterimol/B3: 4.23145
Sterimol/B4: 5.78517	Sterimol/L: 20.1469

Surface and Volume Properties
Accessible surface: 590.254	Positive charged surface: 483.316	Negative charged surface: 100.704	Volume: 304.5
Hydrophobic surface: 419.169	Hydrophilic surface: 171.085

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01877304
IBS-ZINC04043039