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MMsINC code: MMs00319434

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3592 kcal/mol

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

Topological Properties
Globularity: 0.240629	Sterimol/B1: 1.99187	Sterimol/B2: 5.81793	Sterimol/B3: 6.87739
Sterimol/B4: 7.43687	Sterimol/L: 14.2927

Surface and Volume Properties
Accessible surface: 631.151	Positive charged surface: 335.674	Negative charged surface: 264.476	Volume: 390
Hydrophobic surface: 545.234	Hydrophilic surface: 85.917

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

MMs00319435
ASINEX-ZINC04230409