MMsINC Database Search


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MMsINC code: MMs00227227

Type: Neutral
Formula: C₂₃H₁₉ClN₄O

SMILES:

Clc1cc(NC(=O)Cn2nc(nc2-c2ccccc2)-c2ccccc2)c(cc1)C

InChI:

InChI=1/C23H19ClN4O/c1-16-12-13-19(24)14-20(16)25-21(29)15-28-23(18-10-6-3-7-11-18)26-22(27-28)17-8-4-2-5-9-17/h2-14H,15H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.196 kcal/mol

Physical Properties
Molecular Weight: 402.885 g/mol	logS: -8.1399	SlogP: 5.47902	Reactive groups: 0

Topological Properties
Globularity: 0.07055	Sterimol/B1: 2.92299	Sterimol/B2: 5.66865	Sterimol/B3: 6.2708
Sterimol/B4: 7.44974	Sterimol/L: 17.2836

Surface and Volume Properties
Accessible surface: 679.972	Positive charged surface: 349.1	Negative charged surface: 330.871	Volume: 378
Hydrophobic surface: 632.005	Hydrophilic surface: 47.967

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.