MMsINC Database Search


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MMsINC code: MMs01789610

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1

InChI:

InChI=1/C22H18ClN3O2/c23-15-5-3-4-14(12-15)20-21-17(16-6-1-2-7-18(16)24-21)13-19(25-20)22(27)26-8-10-28-11-9-26/h1-7,12-13,24H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.15 kcal/mol

Physical Properties
Molecular Weight: 391.858 g/mol	logS: -5.87733	SlogP: 4.5089	Reactive groups: 0

Topological Properties
Globularity: 0.0501459	Sterimol/B1: 2.42836	Sterimol/B2: 3.21175	Sterimol/B3: 3.50386
Sterimol/B4: 10.4584	Sterimol/L: 16.2035

Surface and Volume Properties
Accessible surface: 622.039	Positive charged surface: 343.06	Negative charged surface: 265.056	Volume: 356.5
Hydrophobic surface: 555.361	Hydrophilic surface: 66.678

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: 0

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Ions/Tautomers related molecules: no related molecules available.