MMsINC Database Search


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MMsINC code: MMs00833001

Type: Neutral
Formula: C₁₉H₂₀ClN₄+

SMILES:

Clc1cc2c(nc(nc2-c2ccccc2)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C19H19ClN4/c1-23-9-11-24(12-10-23)19-21-17-8-7-15(20)13-16(17)18(22-19)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6618 kcal/mol

Physical Properties
Molecular Weight: 339.85 g/mol	logS: -5.81538	SlogP: 2.2849	Reactive groups: 0

Topological Properties
Globularity: 0.0669296	Sterimol/B1: 2.79688	Sterimol/B2: 4.30749	Sterimol/B3: 4.81088
Sterimol/B4: 7.46401	Sterimol/L: 15.4019

Surface and Volume Properties
Accessible surface: 602.631	Positive charged surface: 402.183	Negative charged surface: 194.248	Volume: 328.75
Hydrophobic surface: 517.231	Hydrophilic surface: 85.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00833002
CHEMDIV-ZINC00106114