MMsINC Database Search


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MMsINC code: MMs01218659

Type: Neutral
Formula: C₂₂H₂₉ClN₄O₂

SMILES:

Clc1cc(-n2nc(CC(C)C)c(C(=O)N3CCN(CC3)C(=O)C)c2CC)ccc1

InChI:

InChI=1/C22H29ClN4O2/c1-5-20-21(22(29)26-11-9-25(10-12-26)16(4)28)19(13-15(2)3)24-27(20)18-8-6-7-17(23)14-18/h6-8,14-15H,5,9-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.904 kcal/mol

Physical Properties
Molecular Weight: 416.953 g/mol	logS: -4.59676	SlogP: 3.59084	Reactive groups: 0

Topological Properties
Globularity: 0.173829	Sterimol/B1: 2.34978	Sterimol/B2: 3.43027	Sterimol/B3: 5.42852
Sterimol/B4: 10.0393	Sterimol/L: 16.7504

Surface and Volume Properties
Accessible surface: 680.111	Positive charged surface: 413.865	Negative charged surface: 266.247	Volume: 406.25
Hydrophobic surface: 555.705	Hydrophilic surface: 124.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.