MMsINC Database Search


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

MMsINC code: MMs01863503

Type: Neutral
Formula: C₁₇H₁₉ClN₄

SMILES:

Clc1ccc(cc1)-c1c2n(nc1)C(NCC(C)C)=CC(=N2)C

InChI:

InChI=1/C17H19ClN4/c1-11(2)9-19-16-8-12(3)21-17-15(10-20-22(16)17)13-4-6-14(18)7-5-13/h4-8,10-11,19H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7143 kcal/mol

Physical Properties
Molecular Weight: 314.82 g/mol	logS: -4.92372	SlogP: 4.3535	Reactive groups: 0

Topological Properties
Globularity: 0.0345894	Sterimol/B1: 1.99597	Sterimol/B2: 2.56847	Sterimol/B3: 3.58176
Sterimol/B4: 8.10632	Sterimol/L: 18.6013

Surface and Volume Properties
Accessible surface: 584.559	Positive charged surface: 347.978	Negative charged surface: 236.581	Volume: 306.75
Hydrophobic surface: 507.769	Hydrophilic surface: 76.79

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.