MMsINC Database Search


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MMsINC code: MMs01788357

Type: Neutral
Formula: C₂₂H₁₈ClN₃O₂

SMILES:

Clc1ccccc1-c1nc(cc2c1[nH]c1c2cccc1)C(=O)N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.11 kcal/mol

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

Topological Properties
Globularity: 0.0639555	Sterimol/B1: 2.42932	Sterimol/B2: 3.46521	Sterimol/B3: 4.50645
Sterimol/B4: 10.4589	Sterimol/L: 16.141

Surface and Volume Properties
Accessible surface: 612.819	Positive charged surface: 352.025	Negative charged surface: 247.657	Volume: 357.125
Hydrophobic surface: 547.178	Hydrophilic surface: 65.641

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.