MMsINC Database Search


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MMsINC code: MMs01021418

Type: Neutral
Formula: C₂₅H₂₀ClN₃O

SMILES:

Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)Nc1ccccc1CC

InChI:

InChI=1/C25H20ClN3O/c1-2-16-8-3-5-12-21(16)27-25-28-23(17-9-7-10-18(26)14-17)20-15-30-22-13-6-4-11-19(22)24(20)29-25/h3-14H,2,15H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3477 kcal/mol

Physical Properties
Molecular Weight: 413.908 g/mol	logS: -8.88292	SlogP: 6.92877	Reactive groups: 0

Topological Properties
Globularity: 0.0487295	Sterimol/B1: 3.22803	Sterimol/B2: 3.2681	Sterimol/B3: 3.4921
Sterimol/B4: 11.2453	Sterimol/L: 15.4242

Surface and Volume Properties
Accessible surface: 658.311	Positive charged surface: 350.889	Negative charged surface: 300.393	Volume: 391.875
Hydrophobic surface: 578.167	Hydrophilic surface: 80.144

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: 0

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Ions/Tautomers related molecules: no related molecules available.