MMsINC Database Search


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MMsINC code: MMs03753398

Type: Neutral
Formula: C₂₁H₂₀ClN₄O+

SMILES:

Clc1cc2nccc(-[n+]3[nH]c(cc3Nc3ccc(OCC)cc3)C)c2cc1

InChI:

InChI=1/C21H19ClN4O/c1-3-27-17-7-5-16(6-8-17)24-21-12-14(2)25-26(21)20-10-11-23-19-13-15(22)4-9-18(19)20/h4-13H,3H2,1-2H3,(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.877 kcal/mol

Physical Properties
Molecular Weight: 379.871 g/mol	logS: -5.45979	SlogP: 4.94372	Reactive groups: 0

Topological Properties
Globularity: 0.0905723	Sterimol/B1: 4.27272	Sterimol/B2: 4.52146	Sterimol/B3: 6.13287
Sterimol/B4: 7.57777	Sterimol/L: 16.3598

Surface and Volume Properties
Accessible surface: 657.808	Positive charged surface: 390.796	Negative charged surface: 263.914	Volume: 359.5
Hydrophobic surface: 560.482	Hydrophilic surface: 97.326

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.