MMsINC Database Search


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MMsINC code: MMs01152733

Type: Neutral
Formula: C₂₃H₁₉ClN₄O

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCc1ncccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.838 kcal/mol

Physical Properties
Molecular Weight: 402.885 g/mol	logS: -6.10391	SlogP: 5.09252	Reactive groups: 0

Topological Properties
Globularity: 0.0575815	Sterimol/B1: 2.85832	Sterimol/B2: 3.15484	Sterimol/B3: 4.47945
Sterimol/B4: 11.812	Sterimol/L: 17.0195

Surface and Volume Properties
Accessible surface: 686.368	Positive charged surface: 383.86	Negative charged surface: 302.508	Volume: 378.75
Hydrophobic surface: 623.769	Hydrophilic surface: 62.599

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.