MMsINC Database Search


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MMsINC code: MMs02825172

Type: Ionized
Formula: C₁₆H₂₃N₄O+

SMILES:

O=C1N(C=Nc2c1cccc2)CN1CC[NH+](CC1)C(C)C

InChI:

InChI=1/C16H22N4O/c1-13(2)19-9-7-18(8-10-19)12-20-11-17-15-6-4-3-5-14(15)16(20)21/h3-6,11,13H,7-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4936 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -2.26189	SlogP: 0.3686	Reactive groups: 0

Topological Properties
Globularity: 0.0931453	Sterimol/B1: 2.25606	Sterimol/B2: 3.45341	Sterimol/B3: 4.55694
Sterimol/B4: 6.10213	Sterimol/L: 16.6197

Surface and Volume Properties
Accessible surface: 538.184	Positive charged surface: 393.831	Negative charged surface: 144.352	Volume: 295.875
Hydrophobic surface: 418.031	Hydrophilic surface: 120.153

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02825171
PUBCHEM-ZINC01849290