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MMsINC code: MMs00956259

Type: Ionized
Formula: C₂₁H₂₈ClN₄O+

SMILES:

Clc1ccc(NC(=O)NCC[NH+]2CCN(CC2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C21H27ClN4O/c1-16-4-3-5-20(17(16)2)26-14-12-25(13-15-26)11-10-23-21(27)24-19-8-6-18(22)7-9-19/h3-9H,10-15H2,1-2H3,(H2,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4902 kcal/mol

Physical Properties
Molecular Weight: 387.935 g/mol	logS: -4.54096	SlogP: 2.48344	Reactive groups: 0

Topological Properties
Globularity: 0.0299005	Sterimol/B1: 2.57176	Sterimol/B2: 2.61997	Sterimol/B3: 4.76599
Sterimol/B4: 5.73304	Sterimol/L: 22.5827

Surface and Volume Properties
Accessible surface: 695.941	Positive charged surface: 449.149	Negative charged surface: 246.792	Volume: 390.25
Hydrophobic surface: 598.246	Hydrophilic surface: 97.695

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs00956258
CHEMDIV-ZINC04791598