MMsINC Database Search


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

MMsINC code: MMs03412425

Type: Neutral
Formula: C₁₉H₂₅N₃OS

SMILES:

S=C(N(Cc1ccc(OC)cc1)Cc1cccnc1)NCC(C)C

InChI:

InChI=1/C19H25N3OS/c1-15(2)11-21-19(24)22(14-17-5-4-10-20-12-17)13-16-6-8-18(23-3)9-7-16/h4-10,12,15H,11,13-14H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2433 kcal/mol

Physical Properties
Molecular Weight: 343.495 g/mol	logS: -4.01071	SlogP: 4.1557	Reactive groups: 0

Topological Properties
Globularity: 0.0666423	Sterimol/B1: 2.20962	Sterimol/B2: 3.10238	Sterimol/B3: 4.58881
Sterimol/B4: 11.04	Sterimol/L: 15.6543

Surface and Volume Properties
Accessible surface: 610.887	Positive charged surface: 418.543	Negative charged surface: 192.344	Volume: 348.75
Hydrophobic surface: 489.227	Hydrophilic surface: 121.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.