MMsINC Database Search


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MMsINC code: MMs02610306

Type: Neutral
Formula: C₂₃H₁₉ClN₄

SMILES:

Clc1ccc(cc1)CNc1nc(nc(c1)-c1cc(cnc1)-c1ccccc1)C

InChI:

InChI=1/C23H19ClN4/c1-16-27-22(12-23(28-16)26-13-17-7-9-21(24)10-8-17)20-11-19(14-25-15-20)18-5-3-2-4-6-18/h2-12,14-15H,13H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7196 kcal/mol

Physical Properties
Molecular Weight: 386.886 g/mol	logS: -6.45336	SlogP: 6.04592	Reactive groups: 0

Topological Properties
Globularity: 0.0225736	Sterimol/B1: 2.06218	Sterimol/B2: 3.61453	Sterimol/B3: 3.62308
Sterimol/B4: 8.8946	Sterimol/L: 22.1632

Surface and Volume Properties
Accessible surface: 682.033	Positive charged surface: 364.595	Negative charged surface: 301.225	Volume: 377.625
Hydrophobic surface: 599.184	Hydrophilic surface: 82.849

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.