MMsINC Database Search


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MMsINC code: MMs00415415

Type: Neutral
Formula: C₁₇H₂₃ClN₇+

SMILES:

Clc1ccccc1Cn1nnc2c1ncnc2NCC[NH+](CC)CC

InChI:

InChI=1/C17H22ClN7/c1-3-24(4-2)10-9-19-16-15-17(21-12-20-16)25(23-22-15)11-13-7-5-6-8-14(13)18/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5446 kcal/mol

Physical Properties
Molecular Weight: 360.873 g/mol	logS: -3.85586	SlogP: 1.526	Reactive groups: 0

Topological Properties
Globularity: 0.0649493	Sterimol/B1: 2.54232	Sterimol/B2: 3.82107	Sterimol/B3: 5.53879
Sterimol/B4: 6.44995	Sterimol/L: 18.3729

Surface and Volume Properties
Accessible surface: 641.34	Positive charged surface: 429.307	Negative charged surface: 212.034	Volume: 347.625
Hydrophobic surface: 447.541	Hydrophilic surface: 193.799

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00415416
ASINEX-ZINC04966652