MMsINC Database Search


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

MMsINC code: MMs00633710

Type: Neutral
Formula: C₁₇H₂₁N₃S

SMILES:

S=C(Nc1ccc(Nc2ccccc2)cc1)NC(C)(C)C

InChI:

InChI=1/C17H21N3S/c1-17(2,3)20-16(21)19-15-11-9-14(10-12-15)18-13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.897 kcal/mol

Physical Properties
Molecular Weight: 299.442 g/mol	logS: -5.24678	SlogP: 4.5151	Reactive groups: 0

Topological Properties
Globularity: 0.0379825	Sterimol/B1: 2.29483	Sterimol/B2: 3.16014	Sterimol/B3: 4.45098
Sterimol/B4: 4.90896	Sterimol/L: 18

Surface and Volume Properties
Accessible surface: 561.315	Positive charged surface: 343.251	Negative charged surface: 218.064	Volume: 304.25
Hydrophobic surface: 419.769	Hydrophilic surface: 141.546

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.