MMsINC Database Search


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

MMsINC code: MMs01006971

Type: Neutral
Formula: C₂₀H₂₃ClN₆

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3n4CCCCCc4nc23)ccc1

InChI:

InChI=1/C20H23ClN6/c21-15-5-4-6-16(13-15)25-9-11-26(12-10-25)19-18-20(23-14-22-19)27-8-3-1-2-7-17(27)24-18/h4-6,13-14H,1-3,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.582 kcal/mol

Physical Properties
Molecular Weight: 382.899 g/mol	logS: -4.8305	SlogP: 3.79907	Reactive groups: 0

Topological Properties
Globularity: 0.0429296	Sterimol/B1: 2.29964	Sterimol/B2: 2.48702	Sterimol/B3: 5.13729
Sterimol/B4: 8.03137	Sterimol/L: 18.312

Surface and Volume Properties
Accessible surface: 630.711	Positive charged surface: 450.764	Negative charged surface: 179.947	Volume: 357.375
Hydrophobic surface: 541.273	Hydrophilic surface: 89.438

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.