MMsINC Database Search


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MMsINC code: MMs00885460

Type: Neutral
Formula: C₂₁H₁₉ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NC(C)C)-c2ccccc2)ccc1

InChI:

InChI=1/C21H19ClN4/c1-14(2)25-20-19-18(15-7-4-3-5-8-15)12-26(21(19)24-13-23-20)17-10-6-9-16(22)11-17/h3-14H,1-2H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3348 kcal/mol

Physical Properties
Molecular Weight: 362.864 g/mol	logS: -7.45538	SlogP: 5.5612	Reactive groups: 0

Topological Properties
Globularity: 0.0746018	Sterimol/B1: 3.10906	Sterimol/B2: 4.22879	Sterimol/B3: 4.35625
Sterimol/B4: 7.54159	Sterimol/L: 15.8574

Surface and Volume Properties
Accessible surface: 618.491	Positive charged surface: 346.367	Negative charged surface: 267.307	Volume: 349.875
Hydrophobic surface: 519.085	Hydrophilic surface: 99.406

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.