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MMsINC code: MMs00269901

Type: Neutral
Formula: C₂₀H₂₁ClN₄O₂

SMILES:

Clc1ccccc1C(=O)Nc1cc2nc3n(CCN(C3)CCOC)c2cc1

InChI:

InChI=1/C20H21ClN4O2/c1-27-11-10-24-8-9-25-18-7-6-14(12-17(18)23-19(25)13-24)22-20(26)15-4-2-3-5-16(15)21/h2-7,12H,8-11,13H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.014 kcal/mol

Physical Properties
Molecular Weight: 384.867 g/mol	logS: -4.39762	SlogP: 3.9368	Reactive groups: 0

Topological Properties
Globularity: 0.0282439	Sterimol/B1: 2.49859	Sterimol/B2: 2.56214	Sterimol/B3: 4.99274
Sterimol/B4: 7.61895	Sterimol/L: 19.7801

Surface and Volume Properties
Accessible surface: 646.787	Positive charged surface: 435.222	Negative charged surface: 211.566	Volume: 355.875
Hydrophobic surface: 581.339	Hydrophilic surface: 65.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs00269902
ASINEX-ZINC02351277