MMsINC Database Search


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MMsINC code: MMs01620720

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccccc1Cn1c2c(nc1CNC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C22H18ClN3O/c23-18-11-5-4-10-17(18)15-26-20-13-7-6-12-19(20)25-21(26)14-24-22(27)16-8-2-1-3-9-16/h1-13H,14-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8512 kcal/mol

Physical Properties
Molecular Weight: 375.859 g/mol	logS: -5.94663	SlogP: 5.2008	Reactive groups: 0

Topological Properties
Globularity: 0.0943355	Sterimol/B1: 2.97158	Sterimol/B2: 4.99142	Sterimol/B3: 5.34656
Sterimol/B4: 7.16453	Sterimol/L: 15.3276

Surface and Volume Properties
Accessible surface: 614.226	Positive charged surface: 315.111	Negative charged surface: 299.114	Volume: 356
Hydrophobic surface: 538.722	Hydrophilic surface: 75.504

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.