MMsINC Database Search


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

MMsINC code: MMs01963269

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₅

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c2[nH]c2c3cc(Cl)cc2)c(cc1)C

InChI:

InChI=1/C21H19Cl2N5/c1-13-2-3-15(23)11-18(13)27-6-8-28(9-7-27)21-20-19(24-12-25-21)16-10-14(22)4-5-17(16)26-20/h2-5,10-12,26H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.693 kcal/mol

Physical Properties
Molecular Weight: 412.324 g/mol	logS: -6.13143	SlogP: 5.05292	Reactive groups: 0

Topological Properties
Globularity: 0.0654263	Sterimol/B1: 2.34006	Sterimol/B2: 4.89685	Sterimol/B3: 5.67526
Sterimol/B4: 6.69618	Sterimol/L: 19.3756

Surface and Volume Properties
Accessible surface: 648.054	Positive charged surface: 352.901	Negative charged surface: 289.786	Volume: 368.375
Hydrophobic surface: 552.226	Hydrophilic surface: 95.828

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.