MMsINC Database Search


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MMsINC code: MMs00635719

Type: Neutral
Formula: C₁₉H₁₈N₃+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1-c1n(ccc1)C)cccc2

InChI:

InChI=1/C19H17N3/c1-21-13-7-12-18(21)19-20-16-10-5-6-11-17(16)22(19)14-15-8-3-2-4-9-15/h2-13H,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9202 kcal/mol

Physical Properties
Molecular Weight: 288.374 g/mol	logS: -4.43379	SlogP: 4.1348	Reactive groups: 0

Topological Properties
Globularity: 0.234375	Sterimol/B1: 2.10325	Sterimol/B2: 3.74199	Sterimol/B3: 5.89924
Sterimol/B4: 6.57872	Sterimol/L: 12.8989

Surface and Volume Properties
Accessible surface: 513.618	Positive charged surface: 329.509	Negative charged surface: 184.109	Volume: 302.5
Hydrophobic surface: 456.792	Hydrophilic surface: 56.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00635720
CHEMBRIDGE-ZINC00619386