MMsINC Database Search


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MMsINC code: MMs00820908

Type: Neutral
Formula: C₁₉H₂₇N₃+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)CCC(C)c1ccccc1

InChI:

InChI=1/C19H25N3/c1-17(18-7-3-2-4-8-18)10-12-21-13-15-22(16-14-21)19-9-5-6-11-20-19/h2-9,11,17H,10,12-16H2,1H3/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.57 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -2.90972	SlogP: 1.3994	Reactive groups: 0

Topological Properties
Globularity: 0.0718747	Sterimol/B1: 2.14218	Sterimol/B2: 4.14142	Sterimol/B3: 4.24033
Sterimol/B4: 5.99972	Sterimol/L: 18.8082

Surface and Volume Properties
Accessible surface: 600.659	Positive charged surface: 449.66	Negative charged surface: 150.999	Volume: 329.75
Hydrophobic surface: 505.87	Hydrophilic surface: 94.789

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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

MMs00820909
CHEMBRIDGE-ZINC04988828