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MMsINC code: MMs01551454

Type: Neutral
Formula: C₂₁H₂₅ClN₄+2

SMILES:

Clc1ccccc1\C=N\c1[nH+]c2c(n1CC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C21H23ClN4/c22-18-9-3-2-8-17(18)16-23-21-24-19-10-4-5-11-20(19)26(21)15-14-25-12-6-1-7-13-25/h2-5,8-11,16H,1,6-7,12-15H2/p+2/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3883 kcal/mol

Physical Properties
Molecular Weight: 368.912 g/mol	logS: -5.56262	SlogP: 3.1946	Reactive groups: 0

Topological Properties
Globularity: 0.0798983	Sterimol/B1: 3.00576	Sterimol/B2: 3.18731	Sterimol/B3: 4.01338
Sterimol/B4: 12.838	Sterimol/L: 14.2159

Surface and Volume Properties
Accessible surface: 626.542	Positive charged surface: 433.414	Negative charged surface: 193.128	Volume: 369.75
Hydrophobic surface: 549.54	Hydrophilic surface: 77.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs01551455
ENAMINE-ZINC04741745