MMsINC Database Search


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MMsINC code: MMs00403706

Type: Ionized
Formula: C₁₉H₂₄N₃+

SMILES:

[NH+](Cc1ccccc1)(Cc1nc2c(n1C(C)C)cccc2)C

InChI:

InChI=1/C19H23N3/c1-15(2)22-18-12-8-7-11-17(18)20-19(22)14-21(3)13-16-9-5-4-6-10-16/h4-12,15H,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8577 kcal/mol

Physical Properties
Molecular Weight: 294.422 g/mol	logS: -3.79979	SlogP: 3.4604	Reactive groups: 0

Topological Properties
Globularity: 0.0747741	Sterimol/B1: 2.35778	Sterimol/B2: 2.84043	Sterimol/B3: 5.20095
Sterimol/B4: 7.8675	Sterimol/L: 15.8826

Surface and Volume Properties
Accessible surface: 574.424	Positive charged surface: 385.982	Negative charged surface: 188.441	Volume: 323.625
Hydrophobic surface: 499.815	Hydrophilic surface: 74.609

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

search links for this molecule:

Parent related molecule:

MMs00403704
ASINEX-ZINC04910986