MMsINC Database Search


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MMsINC code: MMs03588630

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1n(CCOC)c(nc1)NCc1ccccc1OC

InChI:

InChI=1/C20H22ClN3O2/c1-25-12-11-24-18(15-7-9-17(21)10-8-15)14-23-20(24)22-13-16-5-3-4-6-19(16)26-2/h3-10,14H,11-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1619 kcal/mol

Physical Properties
Molecular Weight: 371.868 g/mol	logS: -5.3717	SlogP: 5.0034	Reactive groups: 0

Topological Properties
Globularity: 0.079886	Sterimol/B1: 2.30439	Sterimol/B2: 3.56591	Sterimol/B3: 4.81686
Sterimol/B4: 8.67917	Sterimol/L: 18.5401

Surface and Volume Properties
Accessible surface: 650.888	Positive charged surface: 431.614	Negative charged surface: 219.274	Volume: 360.25
Hydrophobic surface: 604.834	Hydrophilic surface: 46.054

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.