MMsINC Database Search


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MMsINC code: MMs02520709

Type: Neutral
Formula: C₁₇H₂₃N₃+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)Cc1cc(ccc1)C

InChI:

InChI=1/C17H21N3/c1-15-5-4-6-16(13-15)14-19-9-11-20(12-10-19)17-7-2-3-8-18-17/h2-8,13H,9-12,14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3329 kcal/mol

Physical Properties
Molecular Weight: 269.392 g/mol	logS: -2.60518	SlogP: 0.98062	Reactive groups: 0

Topological Properties
Globularity: 0.0793319	Sterimol/B1: 2.34661	Sterimol/B2: 2.49267	Sterimol/B3: 5.26087
Sterimol/B4: 5.78557	Sterimol/L: 16.6634

Surface and Volume Properties
Accessible surface: 544.672	Positive charged surface: 408.3	Negative charged surface: 136.373	Volume: 292.875
Hydrophobic surface: 472.04	Hydrophilic surface: 72.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules

MMs02520710
NIH-ZINC00241163