MMsINC Database Search


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MMsINC code: MMs01535984

Type: Neutral
Formula: C₁₉H₂₂N₃+

SMILES:

[NH2+](Cc1cn(nc1-c1cc(C)c(cc1)C)-c1ccccc1)C

InChI:

InChI=1/C19H21N3/c1-14-9-10-16(11-15(14)2)19-17(12-20-3)13-22(21-19)18-7-5-4-6-8-18/h4-11,13,20H,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7453 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -4.59792	SlogP: 3.11574	Reactive groups: 0

Topological Properties
Globularity: 0.0610384	Sterimol/B1: 2.74276	Sterimol/B2: 3.98106	Sterimol/B3: 4.03972
Sterimol/B4: 8.56592	Sterimol/L: 15.7901

Surface and Volume Properties
Accessible surface: 587.551	Positive charged surface: 381.485	Negative charged surface: 206.065	Volume: 317.375
Hydrophobic surface: 506.642	Hydrophilic surface: 80.909

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

MMs01535985
ENAMINE-ZINC04218917