MMsINC Database Search


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MMsINC code: MMs03497479

Type: Ionized
Formula: C₁₆H₂₀N₃+

SMILES:

[NH+](Cc1n(ccc1)-c1cccnc1)(CC=C)CC=C

InChI:

InChI=1/C16H19N3/c1-3-10-18(11-4-2)14-16-8-6-12-19(16)15-7-5-9-17-13-15/h3-9,12-13H,1-2,10-11,14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8204 kcal/mol

Physical Properties
Molecular Weight: 254.357 g/mol	logS: -1.28027	SlogP: 1.8956	Reactive groups: 0

Topological Properties
Globularity: 0.188451	Sterimol/B1: 2.24314	Sterimol/B2: 3.11367	Sterimol/B3: 3.81397
Sterimol/B4: 9.84352	Sterimol/L: 13.0349

Surface and Volume Properties
Accessible surface: 485.362	Positive charged surface: 313.505	Negative charged surface: 171.856	Volume: 284.5
Hydrophobic surface: 358.128	Hydrophilic surface: 127.234

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03497478
PUBCHEM-ZINC06022223