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ASINEX-ZINC04384581

MMsINC code: MMs00329339

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1ccccc1C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCCC1

InChI:

InChI=1/C21H23ClN4O/c1-25-19-10-9-15(23-21(27)16-7-3-4-8-17(16)22)13-18(19)24-20(25)14-26-11-5-2-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.885 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -4.8359	SlogP: 3.6734	Reactive groups: 0

Topological Properties
Globularity: 0.0326991	Sterimol/B1: 2.13457	Sterimol/B2: 2.61201	Sterimol/B3: 4.13477
Sterimol/B4: 8.10187	Sterimol/L: 19.7364

Surface and Volume Properties
Accessible surface: 664.554	Positive charged surface: 427.816	Negative charged surface: 236.738	Volume: 371.875
Hydrophobic surface: 593.567	Hydrophilic surface: 70.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00329338
ASINEX-ZINC04384581