MMsINC Database Search


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

MMsINC code: MMs01967596

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

s1c2CCCCc2nc1NC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C18H19N3OS/c1-10-11(2)19-14-8-7-12(9-13(10)14)17(22)21-18-20-15-5-3-4-6-16(15)23-18/h7-9,19H,3-6H2,1-2H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7182 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -4.51828	SlogP: 4.37228	Reactive groups: 0

Topological Properties
Globularity: 0.0096816	Sterimol/B1: 1.98077	Sterimol/B2: 2.92664	Sterimol/B3: 2.97832
Sterimol/B4: 6.98885	Sterimol/L: 18.9125

Surface and Volume Properties
Accessible surface: 579.899	Positive charged surface: 377.425	Negative charged surface: 196.668	Volume: 310.25
Hydrophobic surface: 482.362	Hydrophilic surface: 97.537

Pharmacophoric Properties
Hydrogen bond donors: 2	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.