MMsINC Database Search


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MMsINC code: MMs03345452

Type: Ionized
Formula: C₁₆H₂₃N₄O+

SMILES:

O1CCN(CC1)c1nc(nc2c1cccc2)CC[NH+](C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5744 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -2.40492	SlogP: 0.15337	Reactive groups: 0

Topological Properties
Globularity: 0.0868849	Sterimol/B1: 2.4666	Sterimol/B2: 4.48574	Sterimol/B3: 4.85411
Sterimol/B4: 6.79685	Sterimol/L: 14.4619

Surface and Volume Properties
Accessible surface: 557.346	Positive charged surface: 463.032	Negative charged surface: 90.362	Volume: 298.5
Hydrophobic surface: 447.498	Hydrophilic surface: 109.848

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:

MMs03345451
PUBCHEM-ZINC05679998