MMsINC Database Search


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MMsINC code: MMs01596958

Type: Neutral
Formula: C₂₂H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CNC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C22H18ClN3O/c23-18-12-10-16(11-13-18)15-26-20-9-5-4-8-19(20)25-21(26)14-24-22(27)17-6-2-1-3-7-17/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)=70.0745 kcal/mol

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

Topological Properties
Globularity: 0.144718	Sterimol/B1: 2.76328	Sterimol/B2: 4.58905	Sterimol/B3: 5.63584
Sterimol/B4: 6.79736	Sterimol/L: 15.9457

Surface and Volume Properties
Accessible surface: 599.976	Positive charged surface: 297.333	Negative charged surface: 302.643	Volume: 357
Hydrophobic surface: 522.608	Hydrophilic surface: 77.368

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.