MMsINC Database Search


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MMsINC code: MMs00866037

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CCNC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C23H20ClN3O/c24-19-12-10-17(11-13-19)16-27-21-9-5-4-8-20(21)26-22(27)14-15-25-23(28)18-6-2-1-3-7-18/h1-13H,14-16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1002 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -6.0081	SlogP: 4.97687	Reactive groups: 0

Topological Properties
Globularity: 0.0510248	Sterimol/B1: 3.49366	Sterimol/B2: 3.72092	Sterimol/B3: 6.08774
Sterimol/B4: 7.00564	Sterimol/L: 17.7034

Surface and Volume Properties
Accessible surface: 674.396	Positive charged surface: 344.537	Negative charged surface: 329.859	Volume: 375.25
Hydrophobic surface: 597.233	Hydrophilic surface: 77.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.