MMsINC Database Search


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MMsINC code: MMs01143140

Type: Neutral
Formula: C₂₄H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCc1ccccc1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.176 kcal/mol

Physical Properties
Molecular Weight: 417.896 g/mol	logS: -6.78559	SlogP: 5.3977	Reactive groups: 0

Topological Properties
Globularity: 0.0404933	Sterimol/B1: 3.59643	Sterimol/B2: 4.21076	Sterimol/B3: 4.26329
Sterimol/B4: 5.57484	Sterimol/L: 20.5147

Surface and Volume Properties
Accessible surface: 661.491	Positive charged surface: 379.338	Negative charged surface: 282.153	Volume: 393.375
Hydrophobic surface: 593.159	Hydrophilic surface: 68.332

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.