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MMsINC code: MMs00385761

Type: Neutral
Formula: C₂₁H₂₆ClN₆+

SMILES:

Clc1cc(N2CC[NH+](CC2)Cc2nnnn2CCc2ccccc2)c(cc1)C

InChI:

InChI=1/C21H25ClN6/c1-17-7-8-19(22)15-20(17)27-13-11-26(12-14-27)16-21-23-24-25-28(21)10-9-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1053 kcal/mol

Physical Properties
Molecular Weight: 397.934 g/mol	logS: -3.50307	SlogP: 2.31549	Reactive groups: 0

Topological Properties
Globularity: 0.0348583	Sterimol/B1: 2.58934	Sterimol/B2: 2.63534	Sterimol/B3: 4.0826
Sterimol/B4: 8.29307	Sterimol/L: 20.7931

Surface and Volume Properties
Accessible surface: 688.771	Positive charged surface: 392.586	Negative charged surface: 261.789	Volume: 391.375
Hydrophobic surface: 625.291	Hydrophilic surface: 63.48

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00385762
ASINEX-ZINC04857068