MMsINC Database Search


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MMsINC code: MMs00710441

Type: Neutral
Formula: C₁₉H₂₇N₃+2

SMILES:

[nH+]1ccccc1N1CC[NH+](CC1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C19H25N3/c1-16(2)18-8-6-17(7-9-18)15-21-11-13-22(14-12-21)19-5-3-4-10-20-19/h3-10,16H,11-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.149 kcal/mol

Physical Properties
Molecular Weight: 297.446 g/mol	logS: -3.63562	SlogP: 1.7956	Reactive groups: 0

Topological Properties
Globularity: 0.0643706	Sterimol/B1: 3.61391	Sterimol/B2: 4.22051	Sterimol/B3: 4.30667
Sterimol/B4: 4.4542	Sterimol/L: 18.8872

Surface and Volume Properties
Accessible surface: 594.436	Positive charged surface: 457.89	Negative charged surface: 136.546	Volume: 330.5
Hydrophobic surface: 483.78	Hydrophilic surface: 110.656

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

MMs00710442
CHEMBRIDGE-ZINC02485408