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MMsINC code: MMs00875999

Type: Neutral
Formula: C₂₂H₂₃ClN₄O

SMILES:

Clc1cc(Nc2ncc(c3c2cccc3)C(=O)N2CCN(CC2)C)ccc1C

InChI:

InChI=1/C22H23ClN4O/c1-15-7-8-16(13-20(15)23)25-21-18-6-4-3-5-17(18)19(14-24-21)22(28)27-11-9-26(2)10-12-27/h3-8,13-14H,9-12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.781 kcal/mol

Physical Properties
Molecular Weight: 394.906 g/mol	logS: -4.91783	SlogP: 4.32782	Reactive groups: 0

Topological Properties
Globularity: 0.0851061	Sterimol/B1: 2.34269	Sterimol/B2: 3.85079	Sterimol/B3: 4.22822
Sterimol/B4: 9.88755	Sterimol/L: 16.9718

Surface and Volume Properties
Accessible surface: 658.73	Positive charged surface: 426.846	Negative charged surface: 223.465	Volume: 376.5
Hydrophobic surface: 609.488	Hydrophilic surface: 49.242

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

MMs00876000
CHEMDIV-ZINC02455976