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ASINEX-ZINC04861743

MMsINC code: MMs00388370

Type: Ionized
Formula: C₂₁H₂₄ClN₄O₂+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C21H23ClN4O2/c1-28-17-4-2-3-16(12-17)23-20(27)13-26-9-7-14(8-10-26)21-24-18-6-5-15(22)11-19(18)25-21/h2-6,11-12,14H,7-10,13H2,1H3,(H,23,27)(H,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4644 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -4.75297	SlogP: 2.6259	Reactive groups: 0

Topological Properties
Globularity: 0.0286557	Sterimol/B1: 2.5728	Sterimol/B2: 4.3786	Sterimol/B3: 4.41379
Sterimol/B4: 4.81475	Sterimol/L: 23.9636

Surface and Volume Properties
Accessible surface: 693.047	Positive charged surface: 444.64	Negative charged surface: 248.407	Volume: 379.125
Hydrophobic surface: 585.181	Hydrophilic surface: 107.866

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00388369
ASINEX-ZINC04861743