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MMsINC code: MMs01697010

Type: Neutral
Formula: C₂₂H₂₆ClN₄+

SMILES:

Clc1ccc(-n2nc(C[NH+]3CCC(CC3)C)c(-c3ccccc3)c2N)cc1

InChI:

InChI=1/C22H25ClN4/c1-16-11-13-26(14-12-16)15-20-21(17-5-3-2-4-6-17)22(24)27(25-20)19-9-7-18(23)8-10-19/h2-10,16H,11-15,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7247 kcal/mol

Physical Properties
Molecular Weight: 381.931 g/mol	logS: -6.00095	SlogP: 3.8561	Reactive groups: 0

Topological Properties
Globularity: 0.148964	Sterimol/B1: 2.31754	Sterimol/B2: 2.45377	Sterimol/B3: 5.51803
Sterimol/B4: 9.07742	Sterimol/L: 17.1564

Surface and Volume Properties
Accessible surface: 660.573	Positive charged surface: 413.258	Negative charged surface: 247.315	Volume: 383.75
Hydrophobic surface: 577.849	Hydrophilic surface: 82.724

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01697011
ENAMINE-ZINC06787088