MMsINC Database Search


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

MMsINC code: MMs03251593

Type: Neutral
Formula: C₂₂H₂₀ClN₃

SMILES:

Clc1ccc(cc1)C(n1nnc2c1cccc2)c1c(cc(cc1C)C)C

InChI:

InChI=1/C22H20ClN3/c1-14-12-15(2)21(16(3)13-14)22(17-8-10-18(23)11-9-17)26-20-7-5-4-6-19(20)24-25-26/h4-13,22H,1-3H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.679 kcal/mol

Physical Properties
Molecular Weight: 361.876 g/mol	logS: -6.74252	SlogP: 5.74316	Reactive groups: 0

Topological Properties
Globularity: 0.160178	Sterimol/B1: 2.2549	Sterimol/B2: 3.70327	Sterimol/B3: 4.0858
Sterimol/B4: 11.1664	Sterimol/L: 14.4547

Surface and Volume Properties
Accessible surface: 579.867	Positive charged surface: 282.65	Negative charged surface: 297.217	Volume: 346.375
Hydrophobic surface: 545.192	Hydrophilic surface: 34.675

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.