MMsINC Database Search


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MMsINC code: MMs01626363

Type: Neutral
Formula: C₁₇H₂₀ClN₄+

SMILES:

Clc1ccccc1C[NH+]1CCN(\N=C\c2ccncc2)CC1

InChI:

InChI=1/C17H19ClN4/c18-17-4-2-1-3-16(17)14-21-9-11-22(12-10-21)20-13-15-5-7-19-8-6-15/h1-8,13H,9-12,14H2/p+1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2422 kcal/mol

Physical Properties
Molecular Weight: 315.828 g/mol	logS: -2.52502	SlogP: 1.736	Reactive groups: 0

Topological Properties
Globularity: 0.0665416	Sterimol/B1: 2.75661	Sterimol/B2: 3.71325	Sterimol/B3: 4.03516
Sterimol/B4: 6.88487	Sterimol/L: 17.3613

Surface and Volume Properties
Accessible surface: 568.449	Positive charged surface: 396.057	Negative charged surface: 172.392	Volume: 309.75
Hydrophobic surface: 522.079	Hydrophilic surface: 46.37

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

MMs01626364
ENAMINE-ZINC05602399