MMsINC Database Search


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MMsINC code: MMs00788189

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C

InChI:

InChI=1/C22H18ClN3O/c1-15-4-3-11-26-14-20(25-22(15)26)17-5-2-6-19(13-17)24-21(27)12-16-7-9-18(23)10-8-16/h2-11,13-14H,12H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7903 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.7936	SlogP: 5.27227	Reactive groups: 0

Topological Properties
Globularity: 0.0522282	Sterimol/B1: 2.59435	Sterimol/B2: 3.34204	Sterimol/B3: 4.77548
Sterimol/B4: 10.1731	Sterimol/L: 15.9506

Surface and Volume Properties
Accessible surface: 663.788	Positive charged surface: 351.332	Negative charged surface: 312.457	Volume: 356.625
Hydrophobic surface: 603.568	Hydrophilic surface: 60.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.