MMsINC Database Search


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MMsINC code: MMs01223202

Type: Neutral
Formula: C₂₁H₂₀N₃+

SMILES:

[nH+]1ccccc1NC(c1c2c([nH]c1C)cccc2)c1ccccc1

InChI:

InChI=1/C21H19N3/c1-15-20(17-11-5-6-12-18(17)23-15)21(16-9-3-2-4-10-16)24-19-13-7-8-14-22-19/h2-14,21,23H,1H3,(H,22,24)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5717 kcal/mol

Physical Properties
Molecular Weight: 314.412 g/mol	logS: -4.34916	SlogP: 4.58742	Reactive groups: 0

Topological Properties
Globularity: 0.365361	Sterimol/B1: 2.20604	Sterimol/B2: 5.36509	Sterimol/B3: 5.81862
Sterimol/B4: 8.20905	Sterimol/L: 14.6576

Surface and Volume Properties
Accessible surface: 574.756	Positive charged surface: 353.111	Negative charged surface: 218.485	Volume: 328.625
Hydrophobic surface: 492.746	Hydrophilic surface: 82.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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

MMs01223203
ENAMINE-ZINC00076509