MMsINC Database Search


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MMsINC code: MMs03878410

Type: Neutral
Formula: C₂₃H₂₃ClN₄

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3NCCC(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C23H23ClN4/c1-16(2)12-13-25-22-21-20(17-6-4-3-5-7-17)14-28(23(21)27-15-26-22)19-10-8-18(24)9-11-19/h3-11,14-16H,12-13H2,1-2H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2785 kcal/mol

Physical Properties
Molecular Weight: 390.918 g/mol	logS: -8.36038	SlogP: 6.1989	Reactive groups: 0

Topological Properties
Globularity: 0.0457918	Sterimol/B1: 2.66898	Sterimol/B2: 3.75945	Sterimol/B3: 5.26471
Sterimol/B4: 6.94443	Sterimol/L: 19.7938

Surface and Volume Properties
Accessible surface: 668.623	Positive charged surface: 399.075	Negative charged surface: 264.07	Volume: 385.75
Hydrophobic surface: 560.547	Hydrophilic surface: 108.076

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.