MMsINC Database Search


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MMsINC code: MMs00227266

Type: Neutral
Formula: C₂₃H₁₉ClN₄O

SMILES:

Clc1cc(NC(=O)Cn2nc(nc2-c2ccccc2)-c2ccccc2)ccc1C

InChI:

InChI=1/C23H19ClN4O/c1-16-12-13-19(14-20(16)24)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)=113.645 kcal/mol

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

Topological Properties
Globularity: 0.0688701	Sterimol/B1: 2.34982	Sterimol/B2: 3.595	Sterimol/B3: 5.64061
Sterimol/B4: 10.0135	Sterimol/L: 18.005

Surface and Volume Properties
Accessible surface: 688.236	Positive charged surface: 366.919	Negative charged surface: 321.317	Volume: 378.625
Hydrophobic surface: 630.194	Hydrophilic surface: 58.042

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.