MMsINC Database Search


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MMsINC code: MMs00885375

Type: Neutral
Formula: C₂₅H₁₉ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3Nc2ccccc2C)-c2ccccc2)ccc1

InChI:

InChI=1/C25H19ClN4/c1-17-8-5-6-13-22(17)29-24-23-21(18-9-3-2-4-10-18)15-30(25(23)28-16-27-24)20-12-7-11-19(26)14-20/h2-16H,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.714 kcal/mol

Physical Properties
Molecular Weight: 410.908 g/mol	logS: -8.78529	SlogP: 6.79292	Reactive groups: 0

Topological Properties
Globularity: 0.0612021	Sterimol/B1: 3.07044	Sterimol/B2: 4.5072	Sterimol/B3: 6.13802
Sterimol/B4: 6.22856	Sterimol/L: 17.18

Surface and Volume Properties
Accessible surface: 663.93	Positive charged surface: 358.396	Negative charged surface: 301.082	Volume: 394.625
Hydrophobic surface: 607.169	Hydrophilic surface: 56.761

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: 0

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Ions/Tautomers related molecules: no related molecules available.