MMsINC Database Search


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

MMsINC code: MMs02101092

Type: Neutral
Formula: C₁₇H₂₀N₂OS

SMILES:

S=C(Nc1ccc(cc1)C)NC(Cc1ccccc1)CO

InChI:

InChI=1/C17H20N2OS/c1-13-7-9-15(10-8-13)18-17(21)19-16(12-20)11-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H2,18,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4905 kcal/mol

Physical Properties
Molecular Weight: 300.426 g/mol	logS: -4.74558	SlogP: 2.88499	Reactive groups: 0

Topological Properties
Globularity: 0.105031	Sterimol/B1: 3.27341	Sterimol/B2: 4.42467	Sterimol/B3: 4.9765
Sterimol/B4: 6.71044	Sterimol/L: 14.6707

Surface and Volume Properties
Accessible surface: 566.108	Positive charged surface: 342.027	Negative charged surface: 224.081	Volume: 302
Hydrophobic surface: 455.588	Hydrophilic surface: 110.52

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.