MMsINC Database Search


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

MMsINC code: MMs02748296

Type: Neutral
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1ccc(Nc2c3c(nc(c2)C)c(C)c(cc3N)C)cc1

InChI:

InChI=1/C18H18ClN3/c1-10-8-15(20)17-16(9-11(2)21-18(17)12(10)3)22-14-6-4-13(19)5-7-14/h4-9H,20H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.246 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -4.99669	SlogP: 5.13926	Reactive groups: 0

Topological Properties
Globularity: 0.13821	Sterimol/B1: 2.41237	Sterimol/B2: 3.76446	Sterimol/B3: 4.36245
Sterimol/B4: 9.03019	Sterimol/L: 14.1689

Surface and Volume Properties
Accessible surface: 546.54	Positive charged surface: 312.936	Negative charged surface: 230.326	Volume: 299.5
Hydrophobic surface: 486.863	Hydrophilic surface: 59.677

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.