MMsINC Database Search


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MMsINC code: MMs01172850

Type: Neutral
Formula: C₂₁H₂₀ClN₃O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NC1CC1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C21H20ClN3O/c1-13-7-8-15(11-14(13)2)18-12-20(21(26)23-16-9-10-16)25(24-18)19-6-4-3-5-17(19)22/h3-8,11-12,16H,9-10H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1133 kcal/mol

Physical Properties
Molecular Weight: 365.864 g/mol	logS: -6.46753	SlogP: 4.70174	Reactive groups: 0

Topological Properties
Globularity: 0.0364678	Sterimol/B1: 3.48963	Sterimol/B2: 4.17762	Sterimol/B3: 4.39256
Sterimol/B4: 5.8149	Sterimol/L: 16.9782

Surface and Volume Properties
Accessible surface: 619.71	Positive charged surface: 324.546	Negative charged surface: 295.164	Volume: 351
Hydrophobic surface: 523.33	Hydrophilic surface: 96.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.