MMsINC Database Search


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MMsINC code: MMs00275274

Type: Ionized
Formula: C₁₉H₂₄N₃+

SMILES:

[NH+]1(CCNCC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C19H23N3/c1-2-22-18-6-4-3-5-16(18)17-13-15(7-8-19(17)22)14-21-11-9-20-10-12-21/h3-8,13,20H,2,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3867 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -3.50552	SlogP: 2.3353	Reactive groups: 0

Topological Properties
Globularity: 0.0897566	Sterimol/B1: 2.33624	Sterimol/B2: 2.8773	Sterimol/B3: 4.81241
Sterimol/B4: 8.39004	Sterimol/L: 15.088

Surface and Volume Properties
Accessible surface: 562.84	Positive charged surface: 406.719	Negative charged surface: 145.871	Volume: 316.875
Hydrophobic surface: 490.788	Hydrophilic surface: 72.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00275272
ASINEX-ZINC02576236