MMsINC Database Search


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MMsINC code: MMs01864854

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCC

InChI:

InChI=1/C21H19ClN4O2/c1-3-9-26-20-17(12-14-11-16(28-2)7-8-18(14)23-20)19(25-26)24-21(27)13-5-4-6-15(22)10-13/h4-8,10-12H,3,9H2,1-2H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7878 kcal/mol

Physical Properties
Molecular Weight: 394.862 g/mol	logS: -6.98211	SlogP: 5.1752	Reactive groups: 0

Topological Properties
Globularity: 0.0156663	Sterimol/B1: 1.98288	Sterimol/B2: 2.45878	Sterimol/B3: 3.2329
Sterimol/B4: 12.5098	Sterimol/L: 18.0035

Surface and Volume Properties
Accessible surface: 670.65	Positive charged surface: 393.807	Negative charged surface: 266.476	Volume: 364.75
Hydrophobic surface: 567.578	Hydrophilic surface: 103.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.