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MMsINC code: MMs00436537

Type: Neutral
Formula: C₂₀H₂₆ClN₃O

SMILES:

Clc1nc2c(cccc2)c(N2CCOCC2)c1CNC1CCCCC1

InChI:

InChI=1/C20H26ClN3O/c21-20-17(14-22-15-6-2-1-3-7-15)19(24-10-12-25-13-11-24)16-8-4-5-9-18(16)23-20/h4-5,8-9,15,22H,1-3,6-7,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.338 kcal/mol

Physical Properties
Molecular Weight: 359.901 g/mol	logS: -4.4495	SlogP: 4.4135	Reactive groups: 0

Topological Properties
Globularity: 0.0895131	Sterimol/B1: 2.90048	Sterimol/B2: 4.41753	Sterimol/B3: 5.62613
Sterimol/B4: 5.84941	Sterimol/L: 16.0528

Surface and Volume Properties
Accessible surface: 589.047	Positive charged surface: 401.333	Negative charged surface: 184.669	Volume: 349.875
Hydrophobic surface: 526.47	Hydrophilic surface: 62.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00436538
ASINEX-ZINC05017395