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MMsINC code: MMs01935606

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)CNCc1ccncc1

InChI:

InChI=1/C20H20ClN3O2/c1-25-19-10-16(12-23-11-15-6-8-22-9-7-15)2-4-18(19)26-14-17-3-5-20(21)24-13-17/h2-10,13,23H,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9826 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -3.29121	SlogP: 4.8066	Reactive groups: 0

Topological Properties
Globularity: 0.0765939	Sterimol/B1: 2.2357	Sterimol/B2: 3.53424	Sterimol/B3: 4.86424
Sterimol/B4: 8.40231	Sterimol/L: 20.2345

Surface and Volume Properties
Accessible surface: 677.894	Positive charged surface: 454.017	Negative charged surface: 223.877	Volume: 350.125
Hydrophobic surface: 597.594	Hydrophilic surface: 80.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01935607
IBS-ZINC05266821