MMsINC Database Search


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MMsINC code: MMs01797769

Type: Ionized
Formula: C₁₄H₂₁N₄O₂+

SMILES:

O=C1NNC(=O)c2c1cc(N(CCCC[NH3+])CC)cc2

InChI:

InChI=1/C14H20N4O2/c1-2-18(8-4-3-7-15)10-5-6-11-12(9-10)14(20)17-16-13(11)19/h5-6,9H,2-4,7-8,15H2,1H3,(H,16,19)(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7484 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -2.26303	SlogP: -0.0768	Reactive groups: 0

Topological Properties
Globularity: 0.0490254	Sterimol/B1: 2.48777	Sterimol/B2: 2.50435	Sterimol/B3: 3.79068
Sterimol/B4: 8.73556	Sterimol/L: 15.7032

Surface and Volume Properties
Accessible surface: 529.877	Positive charged surface: 395.627	Negative charged surface: 134.25	Volume: 274.375
Hydrophobic surface: 260.159	Hydrophilic surface: 269.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01797768
IBS-ZINC02167017