MMsINC Database Search


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MMsINC code: MMs00885459

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3NCC(C)C)-c2ccccc2)ccc1

InChI:

InChI=1/C22H21ClN4/c1-15(2)12-24-21-20-19(16-7-4-3-5-8-16)13-27(22(20)26-14-25-21)18-10-6-9-17(23)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)=85.2384 kcal/mol

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

Topological Properties
Globularity: 0.0589021	Sterimol/B1: 2.8672	Sterimol/B2: 3.67771	Sterimol/B3: 4.40629
Sterimol/B4: 8.21965	Sterimol/L: 17.312

Surface and Volume Properties
Accessible surface: 636.315	Positive charged surface: 374.938	Negative charged surface: 257.371	Volume: 366.625
Hydrophobic surface: 533.027	Hydrophilic surface: 103.288

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.