MMsINC Database Search


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MMsINC code: MMs00931833

Type: Neutral
Formula: C₂₃H₁₉ClN₄O

SMILES:

Clc1cc(Nc2ncc(c3c2cccc3)C(=O)NCc2ncccc2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.79 kcal/mol

Physical Properties
Molecular Weight: 402.885 g/mol	logS: -5.63977	SlogP: 5.53162	Reactive groups: 0

Topological Properties
Globularity: 0.0414016	Sterimol/B1: 2.19185	Sterimol/B2: 3.73816	Sterimol/B3: 4.06578
Sterimol/B4: 11.7946	Sterimol/L: 16.0842

Surface and Volume Properties
Accessible surface: 672.872	Positive charged surface: 386.568	Negative charged surface: 276.568	Volume: 379.625
Hydrophobic surface: 604.309	Hydrophilic surface: 68.563

Pharmacophoric Properties
Hydrogen bond donors: 2	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.