MMsINC Database Search


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MMsINC code: MMs00865940

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NC(C)C)-c2ccccc2)ccc1C

InChI:

InChI=1/C22H21ClN4/c1-14(2)26-21-20-18(16-7-5-4-6-8-16)12-27(22(20)25-13-24-21)17-10-9-15(3)19(23)11-17/h4-14H,1-3H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8924 kcal/mol

Physical Properties
Molecular Weight: 376.891 g/mol	logS: -7.61585	SlogP: 5.86962	Reactive groups: 0

Topological Properties
Globularity: 0.0571492	Sterimol/B1: 3.21126	Sterimol/B2: 3.95114	Sterimol/B3: 5.57667
Sterimol/B4: 6.06627	Sterimol/L: 16.7834

Surface and Volume Properties
Accessible surface: 642.392	Positive charged surface: 374.782	Negative charged surface: 262.435	Volume: 366.125
Hydrophobic surface: 543.891	Hydrophilic surface: 98.501

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.