MMsINC Database Search


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MMsINC code: MMs01083175

Type: Neutral
Formula: C₁₉H₂₂N₃+

SMILES:

[nH+]1c2c(n(Cc3ccccc3)c1N1CCCCC1)cccc2

InChI:

InChI=1/C19H21N3/c1-3-9-16(10-4-1)15-22-18-12-6-5-11-17(18)20-19(22)21-13-7-2-8-14-21/h1,3-6,9-12H,2,7-8,13-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7742 kcal/mol

Physical Properties
Molecular Weight: 292.406 g/mol	logS: -4.7254	SlogP: 3.7604	Reactive groups: 0

Topological Properties
Globularity: 0.191066	Sterimol/B1: 2.31561	Sterimol/B2: 2.66256	Sterimol/B3: 4.64969
Sterimol/B4: 8.6323	Sterimol/L: 13.6669

Surface and Volume Properties
Accessible surface: 526.975	Positive charged surface: 362.284	Negative charged surface: 164.692	Volume: 309.125
Hydrophobic surface: 490.839	Hydrophilic surface: 36.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs01083176
CHEMSTAR-ZINC03098283