MMsINC Database Search


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MMsINC code: MMs02384151

Type: Neutral
Formula: C₁₉H₂₄N₃O+

SMILES:

[o+]1c2cc(N(CC)CC)c(cc2nc2c1cc(N(C)C)cc2)C

InChI:

InChI=1/C19H24N3O/c1-6-22(7-2)17-12-19-16(10-13(17)3)20-15-9-8-14(21(4)5)11-18(15)23-19/h8-12H,6-7H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.316 kcal/mol

Physical Properties
Molecular Weight: 310.421 g/mol	logS: -4.30031	SlogP: 4.48272	Reactive groups: 0

Topological Properties
Globularity: 0.0618712	Sterimol/B1: 2.41233	Sterimol/B2: 4.0063	Sterimol/B3: 5.12017
Sterimol/B4: 6.00525	Sterimol/L: 16.5641

Surface and Volume Properties
Accessible surface: 573.466	Positive charged surface: 431.664	Negative charged surface: 141.802	Volume: 322.375
Hydrophobic surface: 470.926	Hydrophilic surface: 102.54

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: no related molecules available.