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MMsINC code: MMs00319432

Type: Neutral
Formula: C₂₁H₂₇ClN₅+

SMILES:

Clc1ccc(cc1)C([NH+](Cc1ccccc1)CC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C21H26ClN5/c1-5-26(15-16-9-7-6-8-10-16)19(17-11-13-18(22)14-12-17)20-23-24-25-27(20)21(2,3)4/h6-14,19H,5,15H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5104 kcal/mol

Physical Properties
Molecular Weight: 384.935 g/mol	logS: -4.48728	SlogP: 3.9493	Reactive groups: 0

Topological Properties
Globularity: 0.202586	Sterimol/B1: 3.67903	Sterimol/B2: 5.43921	Sterimol/B3: 5.84241
Sterimol/B4: 7.15944	Sterimol/L: 14.917

Surface and Volume Properties
Accessible surface: 633.668	Positive charged surface: 341.139	Negative charged surface: 260.263	Volume: 390.625
Hydrophobic surface: 544.753	Hydrophilic surface: 88.915

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00319433
ASINEX-ZINC04230408