MMsINC Database Search


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

MMsINC code: MMs00564521

Type: Neutral
Formula: C₂₁H₂₅ClN₄

SMILES:

Clc1ccc(cc1)CNc1cc2nc(n(c2cc1)C)CN1CCCCC1

InChI:

InChI=1/C21H25ClN4/c1-25-20-10-9-18(23-14-16-5-7-17(22)8-6-16)13-19(20)24-21(25)15-26-11-3-2-4-12-26/h5-10,13,23H,2-4,11-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.454 kcal/mol

Physical Properties
Molecular Weight: 368.912 g/mol	logS: -4.45466	SlogP: 5.7167	Reactive groups: 0

Topological Properties
Globularity: 0.0423396	Sterimol/B1: 2.33427	Sterimol/B2: 2.73429	Sterimol/B3: 4.39298
Sterimol/B4: 7.68761	Sterimol/L: 20.9189

Surface and Volume Properties
Accessible surface: 667.794	Positive charged surface: 442.258	Negative charged surface: 225.537	Volume: 367.375
Hydrophobic surface: 625.781	Hydrophilic surface: 42.013

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00564523
CHEMBLOCK-ZINC04624611