MMsINC Database Search


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MMsINC code: MMs00821066

Type: Ionized
Formula: C₁₉H₂₄N₃+

SMILES:

[NH+]1(CCN(CC1)c1ncccc1)C\C(=C/c1ccccc1)\C

InChI:

InChI=1/C19H23N3/c1-17(15-18-7-3-2-4-8-18)16-21-11-13-22(14-12-21)19-9-5-6-10-20-19/h2-10,15H,11-14,16H2,1H3/p+1/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9047 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -2.67842	SlogP: 1.89	Reactive groups: 0

Topological Properties
Globularity: 0.0589303	Sterimol/B1: 2.2558	Sterimol/B2: 3.04226	Sterimol/B3: 4.70259
Sterimol/B4: 6.10372	Sterimol/L: 18.1106

Surface and Volume Properties
Accessible surface: 582.6	Positive charged surface: 427.277	Negative charged surface: 155.323	Volume: 320.75
Hydrophobic surface: 534.958	Hydrophilic surface: 47.642

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

search links for this molecule:

Parent related molecule:

MMs00821064
CHEMBRIDGE-ZINC04988960