MMsINC Database Search


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

MMsINC code: MMs00900284

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1cc(-n2cc(c3c2ncnc3N(CC)CC)-c2ccccc2)ccc1

InChI:

InChI=1/C22H21ClN4/c1-3-26(4-2)21-20-19(16-9-6-5-7-10-16)14-27(22(20)25-15-24-21)18-12-8-11-17(23)13-18/h5-15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.318 kcal/mol

Physical Properties
Molecular Weight: 376.891 g/mol	logS: -7.58633	SlogP: 5.5871	Reactive groups: 0

Topological Properties
Globularity: 0.136016	Sterimol/B1: 2.3681	Sterimol/B2: 4.51035	Sterimol/B3: 6.06151
Sterimol/B4: 6.88118	Sterimol/L: 15.2986

Surface and Volume Properties
Accessible surface: 610.341	Positive charged surface: 357.245	Negative charged surface: 251.407	Volume: 366.25
Hydrophobic surface: 508.209	Hydrophilic surface: 102.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.