MMsINC Database Search


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MMsINC code: MMs00885448

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3NCC(C)C)-c2ccccc2)cc1

InChI:

InChI=1/C22H21ClN4/c1-15(2)12-24-21-20-19(16-6-4-3-5-7-16)13-27(22(20)26-14-25-21)18-10-8-17(23)9-11-18/h3-11,13-15H,12H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4222 kcal/mol

Physical Properties
Molecular Weight: 376.891 g/mol	logS: -7.53171	SlogP: 5.8088	Reactive groups: 0

Topological Properties
Globularity: 0.0562499	Sterimol/B1: 2.87512	Sterimol/B2: 3.70799	Sterimol/B3: 3.79871
Sterimol/B4: 8.21834	Sterimol/L: 18.5271

Surface and Volume Properties
Accessible surface: 636.402	Positive charged surface: 375.202	Negative charged surface: 257.195	Volume: 368.5
Hydrophobic surface: 532.89	Hydrophilic surface: 103.512

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.