MMsINC Database Search


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MMsINC code: MMs00885324

Type: Neutral
Formula: C₂₂H₁₉ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCC=C)-c2ccccc2)ccc1C

InChI:

InChI=1/C22H19ClN4/c1-3-11-24-21-20-18(16-7-5-4-6-8-16)13-27(22(20)26-14-25-21)17-10-9-15(2)19(23)12-17/h3-10,12-14H,1,11H2,2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5803 kcal/mol

Physical Properties
Molecular Weight: 374.875 g/mol	logS: -7.45766	SlogP: 5.64722	Reactive groups: 0

Topological Properties
Globularity: 0.046139	Sterimol/B1: 3.08283	Sterimol/B2: 4.18698	Sterimol/B3: 5.83014
Sterimol/B4: 5.91408	Sterimol/L: 17.8707

Surface and Volume Properties
Accessible surface: 642.663	Positive charged surface: 366.574	Negative charged surface: 270.914	Volume: 363.5
Hydrophobic surface: 526.038	Hydrophilic surface: 116.625

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.