MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01204396

Type: Neutral
Formula: C₂₀H₂₅ClN₄O₂

SMILES:

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

InChI:

InChI=1/C20H25ClN4O2/c1-4-17-19(20(27)24-11-9-23(10-12-24)14(3)26)18(5-2)25(22-17)16-8-6-7-15(21)13-16/h6-8,13H,4-5,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3454 kcal/mol

Physical Properties
Molecular Weight: 388.899 g/mol	logS: -3.56632	SlogP: 2.95474	Reactive groups: 0

Topological Properties
Globularity: 0.199131	Sterimol/B1: 2.46918	Sterimol/B2: 2.53459	Sterimol/B3: 6.355
Sterimol/B4: 9.64367	Sterimol/L: 15.9463

Surface and Volume Properties
Accessible surface: 639.127	Positive charged surface: 385.022	Negative charged surface: 254.105	Volume: 371.5
Hydrophobic surface: 523.653	Hydrophilic surface: 115.474

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.