MMsINC Database Search


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MMsINC code: MMs00965006

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1cc(nc2c1cccc2)Nc1ccccc1OC

InChI:

InChI=1/C24H20ClN3O2/c1-30-22-9-5-4-8-21(22)28-23-14-19(18-6-2-3-7-20(18)27-23)24(29)26-15-16-10-12-17(25)13-11-16/h2-14H,15H2,1H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.931 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -6.6037	SlogP: 5.8368	Reactive groups: 0

Topological Properties
Globularity: 0.0483962	Sterimol/B1: 2.18472	Sterimol/B2: 2.5781	Sterimol/B3: 4.74039
Sterimol/B4: 12.1077	Sterimol/L: 17.7175

Surface and Volume Properties
Accessible surface: 706.638	Positive charged surface: 401.844	Negative charged surface: 299.745	Volume: 389.5
Hydrophobic surface: 629.542	Hydrophilic surface: 77.096

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.