MMsINC Database Search


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MMsINC code: MMs01205410

Type: Neutral
Formula: C₂₃H₂₀ClN₃

SMILES:

Clc1cc2nc(nc(NC(C)c3ccccc3)c2cc1)Cc1ccccc1

InChI:

InChI=1/C23H20ClN3/c1-16(18-10-6-3-7-11-18)25-23-20-13-12-19(24)15-21(20)26-22(27-23)14-17-8-4-2-5-9-17/h2-13,15-16H,14H2,1H3,(H,25,26,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5485 kcal/mol

Physical Properties
Molecular Weight: 373.887 g/mol	logS: -6.70629	SlogP: 6.14257	Reactive groups: 0

Topological Properties
Globularity: 0.1344	Sterimol/B1: 2.0115	Sterimol/B2: 5.3425	Sterimol/B3: 6.09726
Sterimol/B4: 8.75695	Sterimol/L: 15.487

Surface and Volume Properties
Accessible surface: 654.7	Positive charged surface: 334.688	Negative charged surface: 315.051	Volume: 365.875
Hydrophobic surface: 607.432	Hydrophilic surface: 47.268

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.