MMsINC Database Search


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MMsINC code: MMs01058984

Type: Neutral
Formula: C₂₂H₁₉ClN₄O

SMILES:

Clc1ccccc1NC(=O)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C22H19ClN4O/c1-2-20-25-19-8-5-13-24-22(19)27(20)16-11-9-15(10-12-16)14-21(28)26-18-7-4-3-6-17(18)23/h3-13H,2,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.904 kcal/mol

Physical Properties
Molecular Weight: 390.874 g/mol	logS: -6.46118	SlogP: 4.81744	Reactive groups: 0

Topological Properties
Globularity: 0.0478893	Sterimol/B1: 2.54876	Sterimol/B2: 3.23393	Sterimol/B3: 4.10857
Sterimol/B4: 9.09246	Sterimol/L: 18.0044

Surface and Volume Properties
Accessible surface: 672.962	Positive charged surface: 403.813	Negative charged surface: 269.149	Volume: 368.125
Hydrophobic surface: 585.942	Hydrophilic surface: 87.02

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.