MMsINC Database Search


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MMsINC code: MMs00402121

Type: Ionized
Formula: C₁₆H₂₃N₄O₂+

SMILES:

Oc1c2c(ncc1NC(=O)NCC[NH+](CC)CC)cccc2

InChI:

InChI=1/C16H22N4O2/c1-3-20(4-2)10-9-17-16(22)19-14-11-18-13-8-6-5-7-12(13)15(14)21/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,21)(H2,17,19,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4177 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -2.1827	SlogP: 0.9866	Reactive groups: 0

Topological Properties
Globularity: 0.0494132	Sterimol/B1: 2.40004	Sterimol/B2: 2.78021	Sterimol/B3: 4.8852
Sterimol/B4: 5.90411	Sterimol/L: 17.5493

Surface and Volume Properties
Accessible surface: 582.196	Positive charged surface: 420.165	Negative charged surface: 156.091	Volume: 307
Hydrophobic surface: 410.716	Hydrophilic surface: 171.48

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00402120
ASINEX-ZINC04907268