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MMsINC code: MMs01913251

Type: Neutral
Formula: C₁₉H₂₄N₃+

SMILES:

[NH+]1(CCN(\N=C\c2ccccc2)CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H23N3/c1-17-7-9-19(10-8-17)16-21-11-13-22(14-12-21)20-15-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6567 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -3.52279	SlogP: 1.99602	Reactive groups: 0

Topological Properties
Globularity: 0.0535081	Sterimol/B1: 2.31001	Sterimol/B2: 3.54988	Sterimol/B3: 3.83287
Sterimol/B4: 6.00932	Sterimol/L: 19.7727

Surface and Volume Properties
Accessible surface: 599.293	Positive charged surface: 427.455	Negative charged surface: 171.838	Volume: 321.75
Hydrophobic surface: 567.334	Hydrophilic surface: 31.959

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

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Ions/Tautomers related molecules

MMs01913252
IBS-ZINC05025095