MMsINC Database Search


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

MMsINC code: MMs00416125

Type: Neutral
Formula: C₂₂H₂₀ClN₃

SMILES:

Clc1ccc(cc1)C=1CCN(CC=1)c1nc(nc(c1)C)-c1ccccc1

InChI:

InChI=1/C22H20ClN3/c1-16-15-21(25-22(24-16)19-5-3-2-4-6-19)26-13-11-18(12-14-26)17-7-9-20(23)10-8-17/h2-11,15H,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1171 kcal/mol

Physical Properties
Molecular Weight: 361.876 g/mol	logS: -6.57382	SlogP: 5.39912	Reactive groups: 0

Topological Properties
Globularity: 0.0428639	Sterimol/B1: 2.16308	Sterimol/B2: 3.45858	Sterimol/B3: 3.74367
Sterimol/B4: 9.69343	Sterimol/L: 19.7853

Surface and Volume Properties
Accessible surface: 643.07	Positive charged surface: 361.009	Negative charged surface: 276.751	Volume: 355.375
Hydrophobic surface: 599.853	Hydrophilic surface: 43.217

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.