MMsINC Database Search


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MMsINC code: MMs00723581

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1cc(ccc1)C(Nc1nccc(c1)C)c1ccc2c(nc(cc2)C)c1O

InChI:

InChI=1/C23H20ClN3O/c1-14-10-11-25-20(12-14)27-21(17-4-3-5-18(24)13-17)19-9-8-16-7-6-15(2)26-22(16)23(19)28/h3-13,21,28H,1-2H3,(H,25,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.271 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -5.51845	SlogP: 5.90264	Reactive groups: 0

Topological Properties
Globularity: 0.190841	Sterimol/B1: 2.21105	Sterimol/B2: 3.67067	Sterimol/B3: 7.35481
Sterimol/B4: 7.70299	Sterimol/L: 16.5424

Surface and Volume Properties
Accessible surface: 658.632	Positive charged surface: 364.58	Negative charged surface: 288.348	Volume: 370.75
Hydrophobic surface: 585.489	Hydrophilic surface: 73.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.